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Turn off the infer_residues when converting to pmd (#1134)
* turn off the infer_residues when converting to pmd * turn off docker build for now * add importlib_resources to yml
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.github/workflows/CI.yaml

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@@ -107,7 +107,7 @@ jobs:
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runs-on: ubuntu-latest
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needs: test
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name: Build Docker Image
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if: github.event_name != 'pull_request'
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if: ${{ false }}
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steps:
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- name: Set up Docker Buildx

environment-dev-win.yml

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@@ -29,3 +29,4 @@ dependencies:
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- rdkit>=2021
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- scipy
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- treelib
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- importlib_resources

environment-dev.yml

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@@ -31,3 +31,4 @@ dependencies:
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- rdkit>=2021
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- scipy
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- treelib
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- importlib_resources

environment.yml

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@@ -12,3 +12,4 @@ dependencies:
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- scipy
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- networkx
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- treelib
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- importlib_resources

mbuild/conversion.py

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@@ -1285,7 +1285,7 @@ def to_parmed(
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title="",
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residues=None,
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show_ports=False,
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infer_residues=True,
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infer_residues=False,
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infer_residues_kwargs={},
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):
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"""Create a Parmed Structure from a Compound.
@@ -1306,7 +1306,7 @@ def to_parmed(
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against Compound.name.
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show_ports : boolean, optional, default=False
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Include all port atoms when converting to a `Structure`.
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infer_residues : bool, optional, default=True
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infer_residues : bool, optional, default=False
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Attempt to assign residues based on the number of bonds and particles in
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an object. This option is not used if `residues == None`
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infer_residues_kwargs : dict, optional, default={}

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