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Turn off the infer_residues when converting to pmd #1134

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Jul 7, 2023
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2 changes: 1 addition & 1 deletion .github/workflows/CI.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -107,7 +107,7 @@ jobs:
runs-on: ubuntu-latest
needs: test
name: Build Docker Image
if: github.event_name != 'pull_request'
if: ${{ false }}

steps:
- name: Set up Docker Buildx
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1 change: 1 addition & 0 deletions environment-dev-win.yml
Original file line number Diff line number Diff line change
Expand Up @@ -29,3 +29,4 @@ dependencies:
- rdkit>=2021
- scipy
- treelib
- importlib_resources
1 change: 1 addition & 0 deletions environment-dev.yml
Original file line number Diff line number Diff line change
Expand Up @@ -31,3 +31,4 @@ dependencies:
- rdkit>=2021
- scipy
- treelib
- importlib_resources
1 change: 1 addition & 0 deletions environment.yml
Original file line number Diff line number Diff line change
Expand Up @@ -12,3 +12,4 @@ dependencies:
- scipy
- networkx
- treelib
- importlib_resources
4 changes: 2 additions & 2 deletions mbuild/conversion.py
Original file line number Diff line number Diff line change
Expand Up @@ -1285,7 +1285,7 @@ def to_parmed(
title="",
residues=None,
show_ports=False,
infer_residues=True,
infer_residues=False,
infer_residues_kwargs={},
):
"""Create a Parmed Structure from a Compound.
Expand All @@ -1306,7 +1306,7 @@ def to_parmed(
against Compound.name.
show_ports : boolean, optional, default=False
Include all port atoms when converting to a `Structure`.
infer_residues : bool, optional, default=True
infer_residues : bool, optional, default=False
Attempt to assign residues based on the number of bonds and particles in
an object. This option is not used if `residues == None`
infer_residues_kwargs : dict, optional, default={}
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