molecule-generator-collection / ChemTSv2

Refined and extended version of ChemTS
https://molecule-generator-collection.github.io/ChemTSv2
MIT License
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Added Vina_use_appropriate_ligand3d #27

Closed sts-isobe closed 1 year ago

sts-isobe commented 1 year ago

Add preprocess functions used to make appropriate 3d coordinates of ligands to preprocessing.py. Add some utility functions to utils.py, Add data used by functions added to preprocess.py to data directory. Add Vina_use_appropriate_ligand3d.py to reward directory.

sishida21 commented 1 year ago

@sts-isobe, Please add the description about additional requirements and how to install them in reward/README.md, following the Additional packages for prepared reward files section. It seems necessary to at least install openbabel binary package when using get_appropriate_ligand3d function.

sts-isobe commented 1 year ago

@sishida21 Added requirements for get_appropriate_ligand3d function and how to install them in reward/README.md. Requirements are below.

sishida21 commented 1 year ago

Memo: update path to data in preprocessing.py update readme