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Title Name
Compound Database
ChEMBL
inchikey
PDB Ligands
Inchikey & PDB Ligands
ChEMBL & Inchikey & PDB Ligands
Compound Feature
Checkmol + AC
Checkmol + AC + Pubchem FP Section7
Checkmol + AC + Pubchem FP Section5+6+7
Checkmol + AC + Pubchem FP Section5+6+7 + Drug Moiety
Checkmol + AC + Pubchem FP Section5+6+7 + Drug Moiety (One Hot)
Checkmol + AC + Pubchem FP Section5+6+7 + Drug Moiety (One Hot v2)
Checkmol + Pubchem FP Section7 + Drug Moiety
Checkmol + Pubchem FP Section7 + Drug + Ring Moiety
Tanimoto Similiarity Cluster Cutoff (higher value means very similiar)
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