Large-scale TC Calculations: Difference between revisions
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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. | ||
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(calculate Tc to Agent) | |||
2.1) split the smiles and fingerprints files | |||
python ~jklyu/work/cluster/script/make_chunks_for_file_new.py cluster_head.smi cluster_head.smi 500 . | |||
python ~jklyu/work/cluster/script/make_chunks_for_file_new.py cluster_head.fp cluster_head.fp 500 . | |||
2.2) copy precalculated fingerprints to each machine | |||
mkdir cp_fp_to_nodes | |||
cd cp_fp_to_nodes/ | |||
csh ~jklyu/work/cluster/script/cp_files_2_scratch.csh | |||
cd ../ | |||
2.3) submit jobs to the queue | |||
csh ~jklyu/work/cluster/script/run.Tc.matrix.new.csh ~jklyu/work/cluster/script | |||
2.4) collect data | |||
python ~jklyu/work/cluster/script/combine_and_find_closest_neighbor.py 502 cluster_head_ |
Latest revision as of 05:44, 19 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.
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(calculate Tc to Agent)
2.1) split the smiles and fingerprints files
python ~jklyu/work/cluster/script/make_chunks_for_file_new.py cluster_head.smi cluster_head.smi 500 . python ~jklyu/work/cluster/script/make_chunks_for_file_new.py cluster_head.fp cluster_head.fp 500 .
2.2) copy precalculated fingerprints to each machine
mkdir cp_fp_to_nodes cd cp_fp_to_nodes/ csh ~jklyu/work/cluster/script/cp_files_2_scratch.csh cd ../
2.3) submit jobs to the queue
csh ~jklyu/work/cluster/script/run.Tc.matrix.new.csh ~jklyu/work/cluster/script
2.4) collect data
python ~jklyu/work/cluster/script/combine_and_find_closest_neighbor.py 502 cluster_head_