schrodinger.application.scaffold_enumeration.atomlist module¶
Implements “atom list” enumeration (see ENUM-246).
- class schrodinger.application.scaffold_enumeration.atomlist.AtomListInfo(atom, elements)¶
Bases:
tuple- atom¶
Alias for field number 0
- elements¶
Alias for field number 1
- schrodinger.application.scaffold_enumeration.atomlist.get_atom_elements(atom)¶
Returns atom list associated with the
atom.- Parameters:
atom (
rdkit.Chem.Atom) – RDKit atom.- Returns:
List of elements.
- Return type:
list(str)
- schrodinger.application.scaffold_enumeration.atomlist.set_atom_elements(atom, elements)¶
Makes
atominto an atom list (in ENUM-246 sense).- Parameters:
atom (
rdkit.Chem.Atom) – RDKit atom.elements (iterable over str) – Iterable over elements.
- class schrodinger.application.scaffold_enumeration.atomlist.AtomListEnumerable(mol)¶
Bases:
EnumerableMixin- __init__(mol)¶
- Parameters:
mol (ROMol) – RDKit molecule.
- getExtents()¶
- getRealization(idx)¶
- Parameters:
idx (iterable over int) – “Index” of a realization.
- Returns:
RDKit molecule without enumerable “atom lists”.
- Return type:
rdkit.Chem.Mol