rxn.chemutils.conversion

Functions

canonicalize_smiles(smiles[, check_valence])	Canonicalize a SMILES string for a molecule.
cleanup_smiles(smiles)	Cleanup a SMILES string, doing the bare minimum.
inchi_to_mol(inchi[, sanitize, removeHs])	Convert an InChI string to an RDKit Mol.
maybe_canonicalize(smiles[, check_valence])	Canonicalize a SMILES string, but returns the original SMILES string if it fails.
mdl_to_mol(mdl[, sanitize])	Convert an MDL Mol string to an RDKit Mol.
mdl_to_smiles(mdl[, sanitize, canonicalize, ...])	Convert MDL molecule description to SMILES.
mol_to_inchi(mol[, extended_tautomer_check])	Convert an RDKit Mol to an InChI.
mol_to_mdl(mol)	Convert an RDKit Mol to an MDL Mol string.
mol_to_smiles(mol[, canonical, isomericSmiles])	Convert an RDKit Mol to a SMILES string.
remove_hydrogens(mol)	Remove unnecessary hydrogens in a molecule.
sanitize_mol(mol, *[, ...])	Sanitize an RDKit Mol with the specification of sanitizations to include or to exclude.
smiles_to_inchi(smiles[, ...])	Get the InChI string for a given SMILES.
smiles_to_mol(smiles[, sanitize, find_radicals])	Convert a SMILES string to an RDKit Mol.
split_smiles_and_fragment_info(reaction_smiles)	The reaction SMILES from Pistachio sometimes contain fraction information at the end of the given string.