peppr.find_atoms_by_pattern#
- peppr.find_atoms_by_pattern(mol: Mol, pattern: str) ndarray[tuple[Any, ...], dtype[int64]][source]#
Find atoms that fulfill the given SMARTS pattern.
- Parameters:
- molMol
The atoms to find matches for.
- patternstr
The SMARTS pattern to match against.
- Returns:
- np.ndarray, shape=(n,), dtype=int
The atom indices that fulfill the given SMARTS pattern.