schrodinger.application.scaffold_enumeration.markush module¶
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schrodinger.application.scaffold_enumeration.markush.
place_rgroups
(mol, atom_indices_and_rgroups, appended_rgroups=None)¶ 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.
appended_rgroups – List of appended rgroups so far.
rtype appended_rgroups: list(rdkit.Chem.Mol)
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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.
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schrodinger.application.scaffold_enumeration.markush.
get_rlabels_set
(mol)¶ Returns set of R-labels carried by the atoms in the
mol
.- Parameters
mol (rdkit.Chem.Mol) – Molecule.
- Returns
Set or R-labels.
- Return type
set(int)
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schrodinger.application.scaffold_enumeration.markush.
get_rlabels_map
(mol)¶ Returns map from R-labels to atom indices.
- Parameters
mol (rdkit.Chem.Mol) – Molecule.
- Returns
Map from R-labels to atom indices.
- Return type
dict of int:list(int)