MOE (for duplicates)
db_nb_mols_incommon [dbv_KeyList[], 'MatrixOut.txt']
MOE (for similarity)
85% Similarity in database
db_nb_mols_incommon[['CCBR_128k.mdb','HPML_13k.mdb', 'CMTP_86k.mdb'], 'similarity_matrix_85%.txt', [fp_code:'FP:MACCS', sim_code:'tanimoto', thresh:0.85, fp_flag:1]]
without password: ssh-keygen [WITHOUT entering any passphrase] ssh-copy-id user@remote-host (example: ssh-copy-id altair) nohup rsync...
Here are the quick commands, you need to make sure right python version: also note that rdkit need separate conda environment,...
ligand output poses of the autodock can be converted into the pdb by the following bash code (available at dlg2pdb/dlg2pdb.sh at master ·...
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