CGRtools.utils package

Utils for data transformation.

CGRtools.utils.from_rdkit_molecule(data)

RDKit molecule object to MoleculeContainer converter

CGRtools.utils.functional_groups(molecule, limit)

Generate all connected atom groups up to limit atoms.

Parameters

  • molecule – MoleculeContainer

  • limit – chain length

Returns

list of molecule functional groups

CGRtools.utils.grid_depict(molecules: Union[List[Union[MoleculeContainer, QueryContainer, CGRContainer, QueryCGRContainer]], Tuple[Union[MoleculeContainer, QueryContainer, CGRContainer, QueryCGRContainer], ...]], cols: int = 3)

Depict molecules grid.

Parameters

cols – number of molecules per row.

CGRtools.utils.to_rdkit_molecule(data: MoleculeContainer)

MoleculeContainer to RDKit molecule object converter