chemicalchecker.util.parser.converter.Converter

class Converter

Bases: object

Converter class.

Initialize a Converter instance.

Methods

chemical_name_to_inchi	From Chemical Name to InChI via cactus.nci or pubchem.
chemical_name_to_smiles	From Chemical Name to SMILES via cactus.nci or pubchem.
ctd_to_smiles	From CTD identifier to SMILES.
inchi_to_inchikey	From InChI to InChIKey.
inchi_to_mol	From InChI to molecule.
inchi_to_smiles	From InChI to SMILES.
inchikey_to_inchi	From InChIKey to InChI.
smiles_to_inchi	From SMILES to InChIKey and InChI.
smiles_to_scaffold	From SMILES to the SMILES of its scaffold.

static chemical_name_to_inchi(chem_name)

From Chemical Name to InChI via cactus.nci or pubchem.

static chemical_name_to_smiles(chem_name)

From Chemical Name to SMILES via cactus.nci or pubchem.

static ctd_to_smiles(ctdid)

From CTD identifier to SMILES.

inchi_to_inchikey(inchi)

From InChI to InChIKey.

inchi_to_mol(inchi)

From InChI to molecule.

inchi_to_smiles(inchi)

From InChI to SMILES.

static inchikey_to_inchi(inchikey, local_db=True, save_local=True)

From InChIKey to InChI.

Precedence is given to the local db that will be the fastest option. If it is not found locally several provider are contacted, and we possibly want to add the it to the Molecule table.

smiles_to_inchi(smiles)

From SMILES to InChIKey and InChI.

smiles_to_scaffold(smiles, generic=False)

From SMILES to the SMILES of its scaffold.