Gypsumdl

Implementation for ligand preparation using Gypsum-dl pre-docking.

Gypsum(smiles_file, outfolder, config_obj)

Class to handle protein preparation using Gypsum-dl.

Initialize gypsum-dl with a given configuration file.

PARAMETER	DESCRIPTION
smiles_file	Path to the input PDB file. TYPE: str
outfolder	Path to the output folder. TYPE: str
config_obj	Configuration object for gypsum-dl. TYPE: GypsumDLConfig
outfile	name of the output file TYPE: str

config = config_obj

outfolder = outfolder

smiles_file = smiles_file

run()

Run the gypsum-dl preparation process.