From 39fb5fa888f5f59c1d88a5e4ca5ec1b1f6c4a488 Mon Sep 17 00:00:00 2001 From: Behrang Shafei <50267830+bertiqwerty@users.noreply.github.com> Date: Fri, 15 Mar 2024 17:05:10 +0100 Subject: [PATCH] removed deprecation from strategies serialization (#375) * removed deprecation from strategies serialization * removed deprection from model notebook --- tutorials/models_serial.ipynb | 189 +--- tutorials/strategies_serial.ipynb | 1437 +++++++++++++++++++++++++++-- 2 files changed, 1405 insertions(+), 221 deletions(-) diff --git a/tutorials/models_serial.ipynb b/tutorials/models_serial.ipynb index eff225d7b..d68cd3052 100644 --- a/tutorials/models_serial.ipynb +++ b/tutorials/models_serial.ipynb @@ -20,19 +20,27 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "from bofire.data_models.domain.api import Outputs\n", - "from bofire.data_models.surrogates.api import SingleTaskGPSurrogate, RandomForestSurrogate, MixedSingleTaskGPSurrogate, AnySurrogate, RandomForestSurrogate, EmpiricalSurrogate, RegressionMLPEnsemble\n", - "from bofire.benchmarks.single import Himmelblau\n", - "from bofire.benchmarks.multi import CrossCoupling\n", - "import bofire.surrogates.api as surrogates\n", "import json\n", - "from bofire.data_models.enum import CategoricalEncodingEnum\n", "\n", - "from pydantic import parse_obj_as" + "from pydantic import TypeAdapter\n", + "\n", + "import bofire.surrogates.api as surrogates\n", + "from bofire.benchmarks.multi import CrossCoupling\n", + "from bofire.benchmarks.single import Himmelblau\n", + "from bofire.data_models.domain.api import Outputs\n", + "from bofire.data_models.enum import CategoricalEncodingEnum\n", + "from bofire.data_models.surrogates.api import (\n", + " AnySurrogate,\n", + " EmpiricalSurrogate,\n", + " MixedSingleTaskGPSurrogate,\n", + " RandomForestSurrogate,\n", + " RegressionMLPEnsemble,\n", + " SingleTaskGPSurrogate,\n", + ")" ] }, { @@ -47,130 +55,9 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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" - ], - "text/plain": [ - " x_1 x_2 y valid_y\n", - "0 5.010799 -0.612165 184.746878 1\n", - "1 -1.779981 -0.137665 140.265892 1\n", - "2 -5.063193 -3.811183 123.236129 1\n", - "3 5.114825 5.419270 1178.897832 1\n", - "4 -2.921467 -2.808005 31.952544 1\n", - "5 0.906090 4.477183 227.148355 1\n", - "6 3.319714 -2.211923 6.272053 1\n", - "7 3.629923 -0.748149 9.937792 1\n", - "8 -1.612215 4.451890 141.192994 1\n", - "9 0.242512 4.767127 293.096581 1" - ] - }, - "execution_count": 2, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "benchmark = Himmelblau()\n", "samples = benchmark.domain.inputs.sample(n=50)\n", @@ -214,7 +101,7 @@ } ], "source": [ - "input_features.json()" + "input_features.model_dump_json()" ] }, { @@ -234,7 +121,7 @@ } ], "source": [ - "output_features.json()" + "output_features.model_dump_json()" ] }, { @@ -290,7 +177,7 @@ "metadata": {}, "outputs": [], "source": [ - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))" + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)" ] }, { @@ -390,7 +277,7 @@ } ], "source": [ - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", "surrogate = surrogates.map(surrogate_data)\n", "surrogate.loads(dump)\n", "\n", @@ -450,8 +337,8 @@ "outputs": [], "source": [ "# Load it from the spec\n", - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", - "# Map it \n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", + "# Map it\n", "surrogate = surrogates.map(surrogate_data)\n", "# Fit it\n", "surrogate.fit(experiments=experiments)\n", @@ -480,7 +367,7 @@ } ], "source": [ - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data =TypeAdapter(AnySurrogate).validate_json(jspec)\n", "surrogate = surrogates.map(surrogate_data)\n", "surrogate.loads(dump)\n", "\n", @@ -540,7 +427,7 @@ "outputs": [], "source": [ "# Load it from the spec\n", - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", "# Map it \n", "surrogate = surrogates.map(surrogate_data)\n", "# Fit it\n", @@ -570,7 +457,7 @@ } ], "source": [ - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", "surrogate = surrogates.map(surrogate_data)\n", "surrogate.loads(dump)\n", "\n", @@ -602,6 +489,7 @@ "from botorch.models.deterministic import DeterministicModel\n", "from torch import Tensor\n", "\n", + "\n", "class HimmelblauModel(DeterministicModel):\n", " def __init__(self):\n", " super().__init__()\n", @@ -638,7 +526,7 @@ ")\n", "\n", "# we generate the json spec\n", - "jspec = surrogate_data.json()\n", + "jspec = surrogate_data.model_dump_json()\n", "\n", "jspec" ] @@ -650,8 +538,8 @@ "outputs": [], "source": [ "# Load it from the spec\n", - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", - "# Map it \n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", + "# Map it\n", "surrogate = surrogates.map(surrogate_data)\n", "# attach the actual model to it\n", "surrogate.model = HimmelblauModel()\n", @@ -680,7 +568,7 @@ } ], "source": [ - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", "surrogate = surrogates.map(surrogate_data)\n", "surrogate.loads(dump)\n", "\n", @@ -941,7 +829,7 @@ "outputs": [], "source": [ "# Load it from the spec\n", - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", "# Map it \n", "surrogate = surrogates.map(surrogate_data)\n", "# Fit it\n", @@ -971,7 +859,7 @@ } ], "source": [ - "surrogate_data = parse_obj_as(AnySurrogate, json.loads(jspec))\n", + "surrogate_data = TypeAdapter(AnySurrogate).validate_json(jspec)\n", "surrogate = surrogates.map(surrogate_data)\n", "surrogate.loads(dump)\n", "\n", @@ -983,13 +871,6 @@ "# check for equality\n", "predictions==predictions2" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": { @@ -1008,7 +889,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.9" + "version": "3.10.13" }, "orig_nbformat": 4, "vscode": { diff --git a/tutorials/strategies_serial.ipynb b/tutorials/strategies_serial.ipynb index e41ef1b0c..255aed2cc 100644 --- a/tutorials/strategies_serial.ipynb +++ b/tutorials/strategies_serial.ipynb @@ -17,36 +17,25 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 2, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/opt/homebrew/Caskroom/miniforge/base/envs/bofire/lib/python3.10/site-packages/tqdm/auto.py:22: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n", - " from .autonotebook import tqdm as notebook_tqdm\n" - ] - } - ], + "outputs": [], "source": [ - "import json\n", - "from pydantic import parse_obj_as\n", + "from pydantic import TypeAdapter\n", "\n", - "\n", - "from bofire.data_models.domain.api import Domain, Outputs\n", - "from bofire.benchmarks.single import Himmelblau\n", + "import bofire.strategies.api as stategies\n", "from bofire.benchmarks.multi import DTLZ2\n", - "from bofire.data_models.strategies.api import SoboStrategy as SoboStrategyDataModel\n", + "from bofire.benchmarks.single import Himmelblau\n", + "from bofire.data_models.acquisition_functions.api import qNEI\n", + "from bofire.data_models.domain.api import Domain, Outputs\n", + "from bofire.data_models.kernels.api import RBFKernel, ScaleKernel\n", + "from bofire.data_models.strategies.api import AnyStrategy\n", "from bofire.data_models.strategies.api import QnehviStrategy as QnehviStrategyDataModel\n", "from bofire.data_models.strategies.api import RandomStrategy as RandomStrategyDataModel\n", - "from bofire.data_models.strategies.api import AnyStrategy\n", - "from bofire.data_models.acquisition_functions.api import qNEI\n", - "import bofire.strategies.api as stategies\n", + "from bofire.data_models.strategies.api import SoboStrategy as SoboStrategyDataModel\n", "from bofire.data_models.surrogates.api import BotorchSurrogates, SingleTaskGPSurrogate\n", - "from bofire.data_models.kernels.api import ScaleKernel, RBFKernel\n", - "from bofire.surrogates.trainable import TrainableSurrogate\n", "from bofire.surrogates.diagnostics import CvResults2CrossValidationValues\n", + "from bofire.surrogates.trainable import TrainableSurrogate\n", "\n", "\n" ] @@ -61,7 +50,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 3, "metadata": {}, "outputs": [], "source": [ @@ -88,16 +77,16 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 4, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "'{\"type\": \"RandomStrategy\", \"domain\": {\"type\": \"Domain\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"ContinuousInput\", \"key\": \"x_1\", \"unit\": null, \"bounds\": [-6.0, 6.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_2\", \"unit\": null, \"bounds\": [-6.0, 6.0], \"stepsize\": null}]}, \"outputs\": {\"type\": \"Outputs\", \"features\": []}, \"constraints\": {\"type\": \"Constraints\", \"constraints\": []}}, \"seed\": null}'" + "'{\"type\":\"RandomStrategy\",\"domain\":{\"type\":\"Domain\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"ContinuousInput\",\"key\":\"x_1\",\"unit\":null,\"bounds\":[-6.0,6.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_2\",\"unit\":null,\"bounds\":[-6.0,6.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null}]},\"outputs\":{\"type\":\"Outputs\",\"features\":[]},\"constraints\":{\"type\":\"Constraints\",\"constraints\":[]}},\"seed\":null,\"fallback_sampling_method\":\"UNIFORM\",\"n_burnin\":1000,\"n_thinning\":32,\"num_base_samples\":null,\"max_iters\":1000}'" ] }, - "execution_count": 3, + "execution_count": 4, "metadata": {}, "output_type": "execute_result" } @@ -108,34 +97,34 @@ "strategy_data = RandomStrategyDataModel(domain=domain)\n", "\n", "# we generate the json spec\n", - "jspec = strategy_data.json()\n", + "jspec = strategy_data.model_dump_json()\n", "\n", "jspec" ] }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "[Candidate(inputValues={'x_1': InputValue(value=5.915408998829129), 'x_2': InputValue(value=3.8295447360002854)}, outputValues=None),\n", - " Candidate(inputValues={'x_1': InputValue(value=2.16334840965789), 'x_2': InputValue(value=0.4058598910946323)}, outputValues=None),\n", - " Candidate(inputValues={'x_1': InputValue(value=4.039471773229058), 'x_2': InputValue(value=5.531466507514837)}, outputValues=None),\n", - " Candidate(inputValues={'x_1': InputValue(value=-1.783237287627132), 'x_2': InputValue(value=3.483195651684438)}, outputValues=None),\n", - " Candidate(inputValues={'x_1': InputValue(value=1.89108688339689), 'x_2': InputValue(value=4.218035162071792)}, outputValues=None)]" + "[Candidate(inputValues={'x_1': InputValue(value='-4.293691117589467'), 'x_2': InputValue(value='5.301807182250808')}, outputValues=None),\n", + " Candidate(inputValues={'x_1': InputValue(value='-1.3564322737137378'), 'x_2': InputValue(value='-0.028897054673182154')}, outputValues=None),\n", + " Candidate(inputValues={'x_1': InputValue(value='-3.2905698036014996'), 'x_2': InputValue(value='-3.5451118305474743')}, outputValues=None),\n", + " Candidate(inputValues={'x_1': InputValue(value='-3.387982631265159'), 'x_2': InputValue(value='-4.879581845118656')}, outputValues=None),\n", + " Candidate(inputValues={'x_1': InputValue(value='1.2104128105966288'), 'x_2': InputValue(value='-1.6109339878033158')}, outputValues=None)]" ] }, - "execution_count": 4, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# load it\n", - "strategy_data = parse_obj_as(AnyStrategy, json.loads(jspec))\n", + "strategy_data = TypeAdapter(AnyStrategy).validate_json(jspec)\n", "\n", "# map it\n", "strategy = stategies.map(strategy_data)\n", @@ -167,16 +156,16 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "'{\"type\": \"SoboStrategy\", \"domain\": {\"type\": \"Domain\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"ContinuousInput\", \"key\": \"x_1\", \"unit\": null, \"bounds\": [-6.0, 6.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_2\", \"unit\": null, \"bounds\": [-6.0, 6.0], \"stepsize\": null}]}, \"outputs\": {\"type\": \"Outputs\", \"features\": [{\"type\": \"ContinuousOutput\", \"key\": \"y\", \"unit\": null, \"objective\": {\"type\": \"MinimizeObjective\", \"w\": 1.0, \"bounds\": [0, 1]}}]}, \"constraints\": {\"type\": \"Constraints\", \"constraints\": []}}, \"seed\": null, \"num_sobol_samples\": 512, \"num_restarts\": 8, \"num_raw_samples\": 1024, \"descriptor_method\": \"EXHAUSTIVE\", \"categorical_method\": \"EXHAUSTIVE\", \"discrete_method\": \"EXHAUSTIVE\", \"surrogate_specs\": {\"surrogates\": [{\"hyperconfig\": {\"type\": \"SingleTaskGPHyperconfig\", \"hyperstrategy\": \"FactorialStrategy\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"CategoricalInput\", \"key\": \"kernel\", \"categories\": [\"rbf\", \"matern_1.5\", \"matern_2.5\"], \"allowed\": [true, true, true]}, {\"type\": \"CategoricalInput\", \"key\": \"prior\", \"categories\": [\"mbo\", \"botorch\"], \"allowed\": [true, true]}, {\"type\": \"CategoricalInput\", \"key\": \"ard\", \"categories\": [\"True\", \"False\"], \"allowed\": [true, true]}]}, \"n_iterations\": null, \"target_metric\": \"MAE\"}, \"aggregations\": null, \"type\": \"SingleTaskGPSurrogate\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"ContinuousInput\", \"key\": \"x_1\", \"unit\": null, \"bounds\": [-6.0, 6.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_2\", \"unit\": null, \"bounds\": [-6.0, 6.0], \"stepsize\": null}]}, \"outputs\": {\"type\": \"Outputs\", \"features\": [{\"type\": \"ContinuousOutput\", \"key\": \"y\", \"unit\": null, \"objective\": {\"type\": \"MinimizeObjective\", \"w\": 1.0, \"bounds\": [0, 1]}}]}, \"input_preprocessing_specs\": {}, \"dump\": null, \"kernel\": {\"type\": \"ScaleKernel\", \"base_kernel\": {\"type\": \"MaternKernel\", \"ard\": true, \"nu\": 2.5, \"lengthscale_prior\": {\"type\": \"GammaPrior\", \"concentration\": 3.0, \"rate\": 6.0}}, \"outputscale_prior\": {\"type\": \"GammaPrior\", \"concentration\": 2.0, \"rate\": 0.15}}, \"noise_prior\": {\"type\": \"GammaPrior\", \"concentration\": 1.1, \"rate\": 0.05}, \"scaler\": \"NORMALIZE\"}]}, \"outlier_detection_specs\": null, \"min_experiments_before_outlier_check\": 1, \"frequency_check\": 1, \"frequency_hyperopt\": 0, \"folds\": 5, \"acquisition_function\": {\"type\": \"qNEI\"}}'" + "'{\"type\":\"SoboStrategy\",\"domain\":{\"type\":\"Domain\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"ContinuousInput\",\"key\":\"x_1\",\"unit\":null,\"bounds\":[-6.0,6.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_2\",\"unit\":null,\"bounds\":[-6.0,6.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null}]},\"outputs\":{\"type\":\"Outputs\",\"features\":[{\"type\":\"ContinuousOutput\",\"key\":\"y\",\"unit\":null,\"objective\":{\"type\":\"MinimizeObjective\",\"w\":1.0,\"bounds\":[0.0,1.0]}}]},\"constraints\":{\"type\":\"Constraints\",\"constraints\":[]}},\"seed\":null,\"num_sobol_samples\":512,\"num_restarts\":8,\"num_raw_samples\":1024,\"descriptor_method\":\"EXHAUSTIVE\",\"categorical_method\":\"EXHAUSTIVE\",\"discrete_method\":\"EXHAUSTIVE\",\"surrogate_specs\":{\"surrogates\":[{\"hyperconfig\":{\"type\":\"SingleTaskGPHyperconfig\",\"hyperstrategy\":\"FactorialStrategy\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"CategoricalInput\",\"key\":\"kernel\",\"categories\":[\"rbf\",\"matern_1.5\",\"matern_2.5\"],\"allowed\":[true,true,true]},{\"type\":\"CategoricalInput\",\"key\":\"prior\",\"categories\":[\"mbo\",\"botorch\"],\"allowed\":[true,true]},{\"type\":\"CategoricalInput\",\"key\":\"ard\",\"categories\":[\"True\",\"False\"],\"allowed\":[true,true]}]},\"n_iterations\":null,\"target_metric\":\"MAE\"},\"aggregations\":null,\"type\":\"SingleTaskGPSurrogate\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"ContinuousInput\",\"key\":\"x_1\",\"unit\":null,\"bounds\":[-6.0,6.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_2\",\"unit\":null,\"bounds\":[-6.0,6.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null}]},\"outputs\":{\"type\":\"Outputs\",\"features\":[{\"type\":\"ContinuousOutput\",\"key\":\"y\",\"unit\":null,\"objective\":{\"type\":\"MinimizeObjective\",\"w\":1.0,\"bounds\":[0.0,1.0]}}]},\"input_preprocessing_specs\":{},\"dump\":null,\"scaler\":\"NORMALIZE\",\"output_scaler\":\"STANDARDIZE\",\"kernel\":{\"type\":\"ScaleKernel\",\"base_kernel\":{\"type\":\"MaternKernel\",\"ard\":true,\"nu\":2.5,\"lengthscale_prior\":{\"type\":\"GammaPrior\",\"concentration\":3.0,\"rate\":6.0}},\"outputscale_prior\":{\"type\":\"GammaPrior\",\"concentration\":2.0,\"rate\":0.15}},\"noise_prior\":{\"type\":\"GammaPrior\",\"concentration\":1.1,\"rate\":0.05}}]},\"outlier_detection_specs\":null,\"min_experiments_before_outlier_check\":1,\"frequency_check\":1,\"frequency_hyperopt\":0,\"folds\":5,\"local_search_config\":null,\"acquisition_function\":{\"type\":\"qNEI\",\"prune_baseline\":true}}'" ] }, - "execution_count": 5, + "execution_count": 9, "metadata": {}, "output_type": "execute_result" } @@ -186,7 +175,7 @@ "strategy_data = SoboStrategyDataModel(domain=benchmark.domain, acquisition_function=qNEI())\n", "\n", "# we generate the json spec\n", - "jspec = strategy_data.json()\n", + "jspec = strategy_data.model_dump_json()\n", "\n", "jspec" ] @@ -201,24 +190,462 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 15, "metadata": {}, "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:00:44] SMILES Parse Error: syntax error while parsing: True\n", + "[13:00:44] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n" + ] + }, { "data": { "text/plain": [ - "[Candidate(inputValues={'x_1': InputValue(value=2.761549413905569), 'x_2': InputValue(value=0.6996718005451535)}, outputValues={'y': OutputValue(predictedValue=-299.9235749427238, standardDeviation=482.01269786145133, objective=299.9235749427238)}),\n", - " Candidate(inputValues={'x_1': InputValue(value=1.43396385228208), 'x_2': InputValue(value=2.686897099761646)}, outputValues={'y': OutputValue(predictedValue=-321.26193726367933, standardDeviation=410.6722034209191, objective=321.26193726367933)})]" + "[Candidate(inputValues={'x_1': InputValue(value='-4.415771334685534'), 'x_2': InputValue(value='-1.831528806079723')}, outputValues={'y': OutputValue(predictedValue='40.23147249084825', standardDeviation=86.05446126518599, objective=-40.23147249084825)}),\n", + " Candidate(inputValues={'x_1': InputValue(value='-4.239666013151462'), 'x_2': InputValue(value='-5.332924919503625')}, outputValues={'y': OutputValue(predictedValue='53.12944842642396', standardDeviation=95.25655086047702, objective=-53.12944842642396)})]" ] }, - "execution_count": 6, + "execution_count": 15, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# load it\n", - "strategy_data = parse_obj_as(AnyStrategy, json.loads(jspec))\n", + "strategy_data = TypeAdapter(AnyStrategy).validate_json(jspec)\n", "\n", "# map it\n", "strategy = stategies.map(strategy_data)\n", @@ -249,7 +676,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 16, "metadata": {}, "outputs": [], "source": [ @@ -269,7 +696,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 17, "metadata": {}, "outputs": [], "source": [ @@ -289,16 +716,16 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 18, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "'{\"type\": \"QnehviStrategy\", \"domain\": {\"type\": \"Domain\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"ContinuousInput\", \"key\": \"x_0\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_1\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_2\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_3\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_4\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_5\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}]}, \"outputs\": {\"type\": \"Outputs\", \"features\": [{\"type\": \"ContinuousOutput\", \"key\": \"f_0\", \"unit\": null, \"objective\": {\"type\": \"MinimizeObjective\", \"w\": 1.0, \"bounds\": [0, 1]}}, {\"type\": \"ContinuousOutput\", \"key\": \"f_1\", \"unit\": null, \"objective\": {\"type\": \"MinimizeObjective\", \"w\": 1.0, \"bounds\": [0, 1]}}]}, \"constraints\": {\"type\": \"Constraints\", \"constraints\": []}}, \"seed\": null, \"num_sobol_samples\": 512, \"num_restarts\": 8, \"num_raw_samples\": 1024, \"descriptor_method\": \"EXHAUSTIVE\", \"categorical_method\": \"EXHAUSTIVE\", \"discrete_method\": \"EXHAUSTIVE\", \"surrogate_specs\": {\"surrogates\": [{\"hyperconfig\": {\"type\": \"SingleTaskGPHyperconfig\", \"hyperstrategy\": \"FactorialStrategy\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"CategoricalInput\", \"key\": \"kernel\", \"categories\": [\"rbf\", \"matern_1.5\", \"matern_2.5\"], \"allowed\": [true, true, true]}, {\"type\": \"CategoricalInput\", \"key\": \"prior\", \"categories\": [\"mbo\", \"botorch\"], \"allowed\": [true, true]}, {\"type\": \"CategoricalInput\", \"key\": \"ard\", \"categories\": [\"True\", \"False\"], \"allowed\": [true, true]}]}, \"n_iterations\": null, \"target_metric\": \"MAE\"}, \"aggregations\": null, \"type\": \"SingleTaskGPSurrogate\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"ContinuousInput\", \"key\": \"x_0\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_1\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_2\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_3\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_4\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_5\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}]}, \"outputs\": {\"type\": \"Outputs\", \"features\": [{\"type\": \"ContinuousOutput\", \"key\": \"f_0\", \"unit\": null, \"objective\": {\"type\": \"MinimizeObjective\", \"w\": 1.0, \"bounds\": [0, 1]}}]}, \"input_preprocessing_specs\": {}, \"dump\": null, \"kernel\": {\"type\": \"ScaleKernel\", \"base_kernel\": {\"type\": \"RBFKernel\", \"ard\": false, \"lengthscale_prior\": null}, \"outputscale_prior\": null}, \"noise_prior\": {\"type\": \"GammaPrior\", \"concentration\": 1.1, \"rate\": 0.05}, \"scaler\": \"NORMALIZE\"}, {\"hyperconfig\": {\"type\": \"SingleTaskGPHyperconfig\", \"hyperstrategy\": \"FactorialStrategy\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"CategoricalInput\", \"key\": \"kernel\", \"categories\": [\"rbf\", \"matern_1.5\", \"matern_2.5\"], \"allowed\": [true, true, true]}, {\"type\": \"CategoricalInput\", \"key\": \"prior\", \"categories\": [\"mbo\", \"botorch\"], \"allowed\": [true, true]}, {\"type\": \"CategoricalInput\", \"key\": \"ard\", \"categories\": [\"True\", \"False\"], \"allowed\": [true, true]}]}, \"n_iterations\": null, \"target_metric\": \"MAE\"}, \"aggregations\": null, \"type\": \"SingleTaskGPSurrogate\", \"inputs\": {\"type\": \"Inputs\", \"features\": [{\"type\": \"ContinuousInput\", \"key\": \"x_0\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_1\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_2\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_3\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_4\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}, {\"type\": \"ContinuousInput\", \"key\": \"x_5\", \"unit\": null, \"bounds\": [0.0, 1.0], \"stepsize\": null}]}, \"outputs\": {\"type\": \"Outputs\", \"features\": [{\"type\": \"ContinuousOutput\", \"key\": \"f_1\", \"unit\": null, \"objective\": {\"type\": \"MinimizeObjective\", \"w\": 1.0, \"bounds\": [0, 1]}}]}, \"input_preprocessing_specs\": {}, \"dump\": null, \"kernel\": {\"type\": \"ScaleKernel\", \"base_kernel\": {\"type\": \"MaternKernel\", \"ard\": true, \"nu\": 2.5, \"lengthscale_prior\": {\"type\": \"GammaPrior\", \"concentration\": 3.0, \"rate\": 6.0}}, \"outputscale_prior\": {\"type\": \"GammaPrior\", \"concentration\": 2.0, \"rate\": 0.15}}, \"noise_prior\": {\"type\": \"GammaPrior\", \"concentration\": 1.1, \"rate\": 0.05}, \"scaler\": \"NORMALIZE\"}]}, \"outlier_detection_specs\": null, \"min_experiments_before_outlier_check\": 1, \"frequency_check\": 1, \"frequency_hyperopt\": 0, \"folds\": 5, \"ref_point\": null, \"alpha\": 0.0}'" + "'{\"type\":\"QnehviStrategy\",\"domain\":{\"type\":\"Domain\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"ContinuousInput\",\"key\":\"x_0\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_1\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_2\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_3\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_4\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_5\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null}]},\"outputs\":{\"type\":\"Outputs\",\"features\":[{\"type\":\"ContinuousOutput\",\"key\":\"f_0\",\"unit\":null,\"objective\":{\"type\":\"MinimizeObjective\",\"w\":1.0,\"bounds\":[0.0,1.0]}},{\"type\":\"ContinuousOutput\",\"key\":\"f_1\",\"unit\":null,\"objective\":{\"type\":\"MinimizeObjective\",\"w\":1.0,\"bounds\":[0.0,1.0]}}]},\"constraints\":{\"type\":\"Constraints\",\"constraints\":[]}},\"seed\":null,\"num_sobol_samples\":512,\"num_restarts\":8,\"num_raw_samples\":1024,\"descriptor_method\":\"EXHAUSTIVE\",\"categorical_method\":\"EXHAUSTIVE\",\"discrete_method\":\"EXHAUSTIVE\",\"surrogate_specs\":{\"surrogates\":[{\"hyperconfig\":{\"type\":\"SingleTaskGPHyperconfig\",\"hyperstrategy\":\"FactorialStrategy\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"CategoricalInput\",\"key\":\"kernel\",\"categories\":[\"rbf\",\"matern_1.5\",\"matern_2.5\"],\"allowed\":[true,true,true]},{\"type\":\"CategoricalInput\",\"key\":\"prior\",\"categories\":[\"mbo\",\"botorch\"],\"allowed\":[true,true]},{\"type\":\"CategoricalInput\",\"key\":\"ard\",\"categories\":[\"True\",\"False\"],\"allowed\":[true,true]}]},\"n_iterations\":null,\"target_metric\":\"MAE\"},\"aggregations\":null,\"type\":\"SingleTaskGPSurrogate\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"ContinuousInput\",\"key\":\"x_0\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_1\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_2\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_3\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_4\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_5\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null}]},\"outputs\":{\"type\":\"Outputs\",\"features\":[{\"type\":\"ContinuousOutput\",\"key\":\"f_0\",\"unit\":null,\"objective\":{\"type\":\"MinimizeObjective\",\"w\":1.0,\"bounds\":[0.0,1.0]}}]},\"input_preprocessing_specs\":{},\"dump\":null,\"scaler\":\"NORMALIZE\",\"output_scaler\":\"STANDARDIZE\",\"kernel\":{\"type\":\"ScaleKernel\",\"base_kernel\":{\"type\":\"RBFKernel\",\"ard\":false,\"lengthscale_prior\":null},\"outputscale_prior\":null},\"noise_prior\":{\"type\":\"GammaPrior\",\"concentration\":1.1,\"rate\":0.05}},{\"hyperconfig\":{\"type\":\"SingleTaskGPHyperconfig\",\"hyperstrategy\":\"FactorialStrategy\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"CategoricalInput\",\"key\":\"kernel\",\"categories\":[\"rbf\",\"matern_1.5\",\"matern_2.5\"],\"allowed\":[true,true,true]},{\"type\":\"CategoricalInput\",\"key\":\"prior\",\"categories\":[\"mbo\",\"botorch\"],\"allowed\":[true,true]},{\"type\":\"CategoricalInput\",\"key\":\"ard\",\"categories\":[\"True\",\"False\"],\"allowed\":[true,true]}]},\"n_iterations\":null,\"target_metric\":\"MAE\"},\"aggregations\":null,\"type\":\"SingleTaskGPSurrogate\",\"inputs\":{\"type\":\"Inputs\",\"features\":[{\"type\":\"ContinuousInput\",\"key\":\"x_0\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_1\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_2\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_3\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_4\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null},{\"type\":\"ContinuousInput\",\"key\":\"x_5\",\"unit\":null,\"bounds\":[0.0,1.0],\"local_relative_bounds\":[Infinity,Infinity],\"stepsize\":null}]},\"outputs\":{\"type\":\"Outputs\",\"features\":[{\"type\":\"ContinuousOutput\",\"key\":\"f_1\",\"unit\":null,\"objective\":{\"type\":\"MinimizeObjective\",\"w\":1.0,\"bounds\":[0.0,1.0]}}]},\"input_preprocessing_specs\":{},\"dump\":null,\"scaler\":\"NORMALIZE\",\"output_scaler\":\"STANDARDIZE\",\"kernel\":{\"type\":\"ScaleKernel\",\"base_kernel\":{\"type\":\"MaternKernel\",\"ard\":true,\"nu\":2.5,\"lengthscale_prior\":{\"type\":\"GammaPrior\",\"concentration\":3.0,\"rate\":6.0}},\"outputscale_prior\":{\"type\":\"GammaPrior\",\"concentration\":2.0,\"rate\":0.15}},\"noise_prior\":{\"type\":\"GammaPrior\",\"concentration\":1.1,\"rate\":0.05}}]},\"outlier_detection_specs\":null,\"min_experiments_before_outlier_check\":1,\"frequency_check\":1,\"frequency_hyperopt\":0,\"folds\":5,\"local_search_config\":null,\"ref_point\":null,\"alpha\":0.0}'" ] }, - "execution_count": 9, + "execution_count": 18, "metadata": {}, "output_type": "execute_result" } @@ -319,7 +746,7 @@ ")\n", "\n", "# we generate the json spec\n", - "jspec = strategy_data.json()\n", + "jspec = strategy_data.model_dump_json()\n", "\n", "jspec" ] @@ -334,23 +761,893 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 19, "metadata": {}, "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: rbf\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'rbf' for input: 'rbf'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: mbo\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'mbo' for input: 'mbo'\n", + "[13:01:20] SMILES Parse Error: syntax error while parsing: True\n", + "[13:01:20] SMILES Parse Error: Failed parsing SMILES 'True' for input: 'True'\n" + ] + }, { "data": { "text/plain": [ - "[Candidate(inputValues={'x_0': InputValue(value=1.0), 'x_1': InputValue(value=0.41791626265227944), 'x_2': InputValue(value=0.24511743692538823), 'x_3': InputValue(value=0.8373427510871627), 'x_4': InputValue(value=0.5999227288919193), 'x_5': InputValue(value=0.2274593719111656)}, outputValues={'f_0': OutputValue(predictedValue=0.16971265416997772, standardDeviation=0.14554309452460695, objective=-0.16971265416997772), 'f_1': OutputValue(predictedValue=1.0293363218546256, standardDeviation=0.2456146332167214, objective=-1.0293363218546256)})]" + "[Candidate(inputValues={'x_0': InputValue(value='1.0'), 'x_1': InputValue(value='1.0'), 'x_2': InputValue(value='1.0'), 'x_3': InputValue(value='0.0'), 'x_4': InputValue(value='0.2479374534110506'), 'x_5': InputValue(value='1.0')}, outputValues={'f_0': OutputValue(predictedValue='-0.041541180504132136', standardDeviation=0.2522272790482048, objective=0.041541180504132136), 'f_1': OutputValue(predictedValue='1.0380315965554752', standardDeviation=0.33819651241554377, objective=-1.0380315965554752)})]" ] }, - "execution_count": 10, + "execution_count": 19, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# load it\n", - "strategy_data = parse_obj_as(AnyStrategy, json.loads(jspec))\n", + "strategy_data = TypeAdapter(AnyStrategy).validate_json(jspec)\n", "\n", "# map it\n", "strategy = stategies.map(strategy_data)\n", @@ -381,16 +1678,19 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 20, "metadata": {}, "outputs": [], "source": [ - "from pydantic import BaseModel\n", "from typing import Literal\n", "\n", + "from pydantic import BaseModel\n", + "\n", + "\n", "class TestMethod(BaseModel):\n", " type: str\n", "\n", + "\n", "class CrossValidation(TestMethod):\n", " type: Literal[\"CrossValidation\"] = \"CrossValidation\"\n", " foldCount: int\n", @@ -404,14 +1704,24 @@ " # get the dump\n", " dump = surrogate.dumps()\n", " # do the cross validation, only if we have a trainable model under the hood\n", - " if isinstance(surrogate,TrainableSurrogate):\n", + " if isinstance(surrogate, TrainableSurrogate):\n", " cv_train, cv_test, _ = surrogate.cross_validate(strategy.experiments, folds=5)\n", " # transform the bofire objects to the backend objects\n", " testMethod = CrossValidation(foldCount=5)\n", " cvResultsTrain = CvResults2CrossValidationValues(cv_train)\n", " cvResultsTest = CvResults2CrossValidationValues(cv_test)\n", - " metricsTrain = {surrogate.outputs[0].key: cv_train.get_metrics(combine_folds=False).describe().loc[\"mean\"].to_dict()}\n", - " metricsTest = {surrogate.outputs[0].key: cv_test.get_metrics(combine_folds=True).describe().loc[\"mean\"].to_dict()}\n", + " metricsTrain = {\n", + " surrogate.outputs[0].key: cv_train.get_metrics(combine_folds=False)\n", + " .describe()\n", + " .loc[\"mean\"]\n", + " .to_dict()\n", + " }\n", + " metricsTest = {\n", + " surrogate.outputs[0].key: cv_test.get_metrics(combine_folds=True)\n", + " .describe()\n", + " .loc[\"mean\"]\n", + " .to_dict()\n", + " }\n", " # save to backend\n", " # - jsurrogate_spec\n", " # - dump\n", @@ -421,13 +1731,6 @@ " # - metricsTrain\n", " # - metricsTest" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": { @@ -446,7 +1749,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.9" + "version": "3.10.13" }, "orig_nbformat": 4, "vscode": {