process.index

来自「药物开发中的基于结构的从头设计代码」· INDEX 代码 · 共 24 行

#
# input files 
#
LIGAND_COLLECTION_FILE			ligands.lig
#
# chemical rules
#
MAXIMAL_MOLECULAR_WEIGHT		600
MINIMAL_MOLECULAR_WEIGHT		300
MAXIMAL_LOGP				6.00
MINIMAL_LOGP				3.00
MAXIMAL_PKD				10.00
MINIMAL_PKD				5.00
#
# similarity threshhold
#
SIMILARITY_CUTOFF			0.90	
#
# output files 
#
NUMBER_OF_OUTPUT_MOLECULES		200
OUTPUT_DIRECTORY			results.mdb/
#