schrodinger.application.scaffold_enumeration.posvarbond module¶
Implements “position variant bond” enumeration (see ENUM-252).
- class schrodinger.application.scaffold_enumeration.posvarbond.MulticenterSgroup(atoms, center)¶
Bases:
tuple- atoms¶
Alias for field number 0
- center¶
Alias for field number 1
- class schrodinger.application.scaffold_enumeration.posvarbond.PosVarBondEnumerable(mol, pvbonds=None)¶
Bases:
schrodinger.application.scaffold_enumeration.common.EnumerableMixin- __init__(mol, pvbonds=None)¶
- Parameters
mol (rdkit.Chem.Mol) – RDKit molecule.
pvbonds (list(MulticenterSgroup)) – List of position variant bonds.
- getExtents()¶
- getRealization(idx)¶
- Parameters
idx (iterable over int) – “Index” of a realization.
- Returns
RDKit molecule without “position variant bonds”.
- Return type
rdkit.Chem.Mol