chemicalchecker.core.molkit.Mol

class Mol(cc, mol_str, str_type=None)

Bases: object

Mol class.

Given a CC instance, provides access to signatures of a input molecule.

Initialize a Mol instance.

Parameters:

• cc – Chemical Checker instance.

• mol_str – Compound identifier (e.g. SMILES string)

• str_type – Type of identifier (‘inchikey’, ‘inchi’ and ‘smiles’ are accepted) if ‘None’ we do our best to guess.

Methods

isin	Check if the molecule is in the dataset of interest
report_available	Check in what datasets the molecule is present
signature	Check if the molecule is in the dataset of interest

isin(cctype, dataset_code, molset='full')

Check if the molecule is in the dataset of interest

report_available(dataset_code='*', cctype='*', molset='full')

Check in what datasets the molecule is present

signature(cctype, dataset_code, molset='full')

Check if the molecule is in the dataset of interest