rdkit_utilities.rdmolfiles

rdkit_utilities.py RDKit utilities

rdkit_utilities.rdmolfiles.MolFromInput(molInput, *args, inputFormat=None, orderByMapNumber=False, clearAtomMapNumbers=False, **kwargs)[source]

Construct RDKit Mol from input with optional format.

This accepts any input that RDKit can parse, and looks for the appropriate function to load the data.

Parameters

  • molInput (str) – Molecule data or filename

  • *args – Passed to the RDKit parsing function

  • inputFormat – Format of molInput. If not given, it’s guessed from the extension of the filename, or all of RDKit’s content parsers are tried one-by-one.

  • orderByMapNumber (bool) – Whether to reorder the molecule by atom map number

  • clearAtomMapNumbers (bool) – Whether to remove / set all atom map numbers to 0

Parameters

  • molInput (str) –

  • inputFormat (Optional[Literal['fasta', 'helm', 'mol', 'mol2', 'pdb', 'png', 'seq', 'sequence', 'smarts', 'smiles', 'svg', 'tpl']]) –

  • orderByMapNumber (bool) –

  • clearAtomMapNumbers (bool) –

Return type

Optional[Mol]