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Reference XYZMolecule XYZMolecule.to_rdkit_mol

XYZMolecule.to_rdkit_mol

to_rdkit_mol()

Converts XYZMolecule object to rdkit.Chem.rdchem.Mol object. Read rdkit documentation for more informtion.

Returns:

  • Mol –

    rdkit.Chem.rdchem.Mol object with same coordinates and positions as XYZMolecule instance.

Notes

Suggested methods to call after this one. - To get bond connectivity information. - rdDetermineBonds.DetermineConnectivity(Mol) - (from rdkit.Chem import rdDetermineBonds) - There are other methods of rdDetermineBonds submodule that may be of interest also. - To draw a 2d image of XYZMolecule instance. - Mol.Compute2DCoords() & Draw.MolToImage(Mol).show() - (from rdkit.Chem import Draw)