Large-scale TC Calculations

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.

1) Run locally

/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 &

2) Submit to the queue(old script should work)

2.1) split the smiles and fingerprints files

2.2) create the sdi file

2.3) submit jobs to the queue

2.4) collect data