Large-scale TC Calculations: Difference between revisions
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(Created page with "Written by Jiankun Lyu, 20170918 Please run Large-scale SMILES Requesting and Fingerprints Converting first to get the SMILES and fingerprints files, then run the TC calc...") |
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Please run [[Large-scale SMILES Requesting and Fingerprints Converting]] first to get the SMILES and fingerprints files, then run the TC calculations below. | Please run [[Large-scale SMILES Requesting and Fingerprints Converting]] first to get the SMILES and fingerprints files, then run the TC calculations below. | ||
/mnt/nfs/home/jklyu/zzz.github/ChemInfTools/utils/cal_Tc_matrix_uint16/cal_Tc_matrix_uint16 (1)first_fingerprint_file (2)first_smiles_file (3)first_count_file (4)second_fingerprint_file (5)second_smiles_file (6)second_count_file | |||
Here is one example for calculating the best TC value to all aminergic knowns for each top docking cluster head: | |||
nohup /mnt/nfs/home/jklyu/zzz.github/ChemInfTools/utils/cal_Tc_matrix_uint16/cal_Tc_matrix_uint16 /path/to/the/cluster_head_uint16.fp /path/to/the/cluster_head.smi /path/to/the/cluster_head_uint16.count /mnt/nfs/reshwork/jklyu/fp_db/all_aminergic/all_aminergic_uint16.fp /mnt/nfs/reshwork/jklyu/fp_db/all_aminergic/all_aminergic.smi /mnt/nfs/reshwork/jklyu/fp_db/all_aminergic/all_aminergic_uint16.count > log & | |||
Revision as of 23:20, 18 September 2017
Written by Jiankun Lyu, 20170918
Please run Large-scale SMILES Requesting and Fingerprints Converting first to get the SMILES and fingerprints files, then run the TC calculations below.
/mnt/nfs/home/jklyu/zzz.github/ChemInfTools/utils/cal_Tc_matrix_uint16/cal_Tc_matrix_uint16 (1)first_fingerprint_file (2)first_smiles_file (3)first_count_file (4)second_fingerprint_file (5)second_smiles_file (6)second_count_file Here is one example for calculating the best TC value to all aminergic knowns for each top docking cluster head: nohup /mnt/nfs/home/jklyu/zzz.github/ChemInfTools/utils/cal_Tc_matrix_uint16/cal_Tc_matrix_uint16 /path/to/the/cluster_head_uint16.fp /path/to/the/cluster_head.smi /path/to/the/cluster_head_uint16.count /mnt/nfs/reshwork/jklyu/fp_db/all_aminergic/all_aminergic_uint16.fp /mnt/nfs/reshwork/jklyu/fp_db/all_aminergic/all_aminergic.smi /mnt/nfs/reshwork/jklyu/fp_db/all_aminergic/all_aminergic_uint16.count > log &