Update to use new openff rdkit parameterization#5
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simonbray wants to merge 1 commit intoxchem:masterfrom
Open
Update to use new openff rdkit parameterization#5simonbray wants to merge 1 commit intoxchem:masterfrom
simonbray wants to merge 1 commit intoxchem:masterfrom
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This pull request introduces 1 alert when merging 60067bb into e98d406 - view on LGTM.com new alerts:
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simonbray
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Jan 4, 2023
Water models
AlvaroSmorras
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Jan 28, 2023
added sdf output for duck_report, taken from prepared ligand.pdb
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When the code was written, rdkit integration was only available in the
swangfork of openmm. Now this has been upstreamed, the standard openforcefield package can be used.I haven't updated the environment.yaml file, but this could also be done at some point.