Make SMILES with atomic information #RDKit #chemoinformatics

SMILES is widely used in chemoinformatics area due to its small datasize and easy to handle it in compound generation etc. However SMILES string can’t keep many kinds of atomic information except of chirality, charge, atom_mapping number. ChemAxon developed Extended SMILES strings named CXSMILES. The details are described following URL. And recent version of rdkitContinue reading “Make SMILES with atomic information #RDKit #chemoinformatics”