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- ## All relative path anchors on the location of working directory not this file
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+ ## All relative path starts from the location of working directory not this file
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############### Parameters for SnD #####################
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- receptor_name = CDK2-5IEV # name the receptor to create dir
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- receptor_file = .. /targets/CDK2_5IEV/5IEV .mol2 # must be mol2 format
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- ligand_file = .. /targets/CDK2_5IEV/Roniciclib.sd # must be sd format
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+ receptor_name = nCoV_6LU7 # name the receptor to create dir
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+ receptor_file = ./targets/nCoV_6LU7/6LU7 .mol2 # must be mol2 format
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+ ligand_file = ./targets/nCoV_6LU7/N3.sdf # must be sd format
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ncycle = 1000 # number of cycles to be run
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ndesign = 20 # number of designs to be generated per cycle
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seed_smi = C1=CC=CC=C1 # initial seeding SMILES for the first cycle, default to benzene
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