pocket.index

药物开发中的基于结构的从头设计代码

#
# input files 
#
RECEPTOR_FILE		 	../example/1dwd.pdb	
LIGAND_FILE			../example/1dwd.mol2	
PARAMETER_DIRECTORY		../parameter/
#
# output files 
#
POCKET_ATOM_FILE		../example/1dwd_pocket.txt	
POCKET_GRID_FILE		../example/1dwd_grid.txt
#
# key interaction sites and pharmacophore 
#
KEY_SITE_FILE			../example/1dwd_key_site.pdb
PHARMACOPHORE_TXT_FILE		../example/1dwd_pharmacophore.txt
PHARMACOPHORE_PDB_FILE		../example/1dwd_pharmacophore.pdb
MINIMAL_FEATURE_DISTANCE	3.50
MAXIMAL_FEATURE_NUMBER		8
#
#