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Loosen Dependency Requirements for Python Compatibility by Dropping Mordred #241

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merged 41 commits into from
Feb 9, 2023
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d6988e5
move up minor numpy versions
JacksonBurns Feb 3, 2023
250a5ba
remove deprecated np.float
JacksonBurns Feb 3, 2023
4c6604c
remove deprecated np.float
JacksonBurns Feb 3, 2023
5c53cc9
multiple requirements version updates
JacksonBurns Feb 3, 2023
36616e9
set networkx version in the same manner as mordred
JacksonBurns Feb 4, 2023
f86602e
Merge remote-tracking branch 'VlachosGroup/numpy-arm-fix' into numpy-…
JacksonBurns Feb 4, 2023
cc2d023
allow for upgrade to latest sklearn release
JacksonBurns Feb 7, 2023
0199625
Merge remote-tracking branch 'VlachosGroup/numpy-arm-fix' into numpy-…
JacksonBurns Feb 7, 2023
49afdde
add a decorator function to handle mordred imports
JacksonBurns Feb 7, 2023
4bcfd84
remove mordred from required, update readme and setup
JacksonBurns Feb 7, 2023
8a173e6
wrap mordred calls with decorator
JacksonBurns Feb 7, 2023
8f8a042
remove sklearn_extra version requirement
JacksonBurns Feb 7, 2023
97edce5
switch decorator to a warning, not an error
JacksonBurns Feb 7, 2023
daeed87
typo in decorator function name
JacksonBurns Feb 7, 2023
57cb003
add more testing CI
JacksonBurns Feb 7, 2023
41f85d4
remove numpy subversion
JacksonBurns Feb 7, 2023
20f38f8
Merge branch 'master' into numpy-arm-fix
JacksonBurns Feb 7, 2023
5cd4343
apt-get only for ubuntu
JacksonBurns Feb 7, 2023
5f17092
Merge remote-tracking branch 'VlachosGroup/numpy-arm-fix' into numpy-…
JacksonBurns Feb 7, 2023
1859d8a
missing openpyxl
JacksonBurns Feb 7, 2023
2188ab5
add a temporary fix for the perplexity call in sklearn
JacksonBurns Feb 7, 2023
5c088e6
change supported python range to check unit tests
JacksonBurns Feb 7, 2023
481b86b
set perplexity to half of n_features in TSNE tests
JacksonBurns Feb 8, 2023
b5ee0c0
extra ubuntu installs no longer required
JacksonBurns Feb 8, 2023
98f9c31
perplexity is based on samples, not features
JacksonBurns Feb 8, 2023
55a657c
another missing perplexity config in tsne test
JacksonBurns Feb 8, 2023
2c0c8b4
passthrough kwargs correctly
JacksonBurns Feb 8, 2023
5a4c1f4
set perplexity low
JacksonBurns Feb 8, 2023
b38e7db
switch to conda for env management in CI
JacksonBurns Feb 8, 2023
e470828
drop Python 3.6 since rdkit does not support it
JacksonBurns Feb 8, 2023
0ef3a23
use kwargs correctly in moleculeset test
JacksonBurns Feb 8, 2023
ba6113d
cast pearson-heron intermediate to int64 for windows overflow warning
JacksonBurns Feb 8, 2023
269d10f
replace unicode minus with hypen, formatting
JacksonBurns Feb 8, 2023
c5db64e
whitespace formatting in molecule_set fix
JacksonBurns Feb 8, 2023
1b34656
formatting in measure search test, abspath for window
JacksonBurns Feb 8, 2023
0a9f329
Merge remote-tracking branch 'VlachosGroup/numpy-arm-fix' into numpy-…
JacksonBurns Feb 8, 2023
73c6157
switch filepath to be cross-platform
JacksonBurns Feb 8, 2023
b98e4a5
Merge branch 'master' into numpy-arm-fix
JacksonBurns Feb 8, 2023
075238f
bump version
JacksonBurns Feb 8, 2023
7628075
remove python 3.6 from setup
JacksonBurns Feb 9, 2023
bceaafb
bump patch version
JacksonBurns Feb 9, 2023
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2 changes: 1 addition & 1 deletion requirements.txt
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ scikit_learn_extra==0.2.0
pandas
mordred==1.2.0
PyYAML==5.*
scikit_learn==0.*
scikit_learn
networkx==2.*
rdkit
psutil
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