Closed sts-isobe closed 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.
@sishida21 Added requirements for get_appropriate_ligand3d
function and how to install them in reward/README.md.
Requirements are below.
Memo:
update path to data
in preprocessing.py
update readme
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.