schrodinger.application.scaffold_enumeration.markush module

schrodinger.application.scaffold_enumeration.markush.place_rgroups(mol, atom_indices_and_rgroups)

Generator that yields realizations of mol with (some) atoms replaced by R-groups.

Parameters:

• mol (rdkit.Chem.Mol) – Molecule.
• atom_indices_and_rgroups (list(int, rdkit.Chem.Mol)) – List of atom indices paired with corresponding R-groups.

schrodinger.application.scaffold_enumeration.markush.canonicalize_R_labels(mol)

Translates different conventions of R-group labelling into the RDKit “native” (AtomRLabel).

Parameters:mol (rdkit.Chem.Mol) – Molecule.

schrodinger.application.scaffold_enumeration.markush.get_smallest_R_label(mol)

Returns smallest among atom R-labels or zero if there is none.

Parameters:mol (rdkit.Chem.Mol) – Molecule.