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NCI 250K: https://cactus.nci.nih.gov/download/nci/
Chembl30: https://cactusftp.ebi.nci.nih.gov/download/nci/ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_30/chembl_30_release_notes.txt
PDB: http://ligand-expo.rcsb.org/dictionaries/Components-smiles-stereo-oe.smi
To do
Chemistry | ||
|---|---|---|
Sulfonic and phosphonic acids | ||
Sulfur functional groups – sulfones, sulfonates, sulfinyl, sulfoxy, sulfoximines, sulfonamides, thioethers, thioazoles, sulfonimidamines, … | ||
Nitrogen functional groups common in drugs |
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