schrodinger.rdkit.rgroup module

schrodinger.rdkit.rgroup.change_to_rgroup(rdkit_atom, rgroup_number)

Changes atom to rgroup.

Parameters

• rdkit_atom (rdkit.Chem.rdchem.QueryAtom) – query atom

• rgroup_number (int) – rgroup number

schrodinger.rdkit.rgroup.set_dummy_atoms_as_attachment_points(mol)

Creates a copy of a given input molecule and replaces dummy atoms with ‘attachment points’. New molecule can then be used in sketcher, so that ‘attachment points’ are shown correctly.

Parameters

mol (rdkit.Chem.Mol) – molecule with dummy atom(s)

Returns

modified molecule with attachment point(s)

Return type

rdkit.Chem.Mol