gmol.base.wrapper.rdkit

Functions

find_all_bonds_with_atom_idx(mol, atom_indices)	Find all chemical bonds in the molecule given atom indices.
generate_conformer(mol[, max_attempts, ...])
get_all_bonds(mol)
mol2smi(mol[, kekuleSmiles])
smi2mol(smiles[, kekuilze, sanitize])

smi2mol(smiles: str, kekuilze: bool = False, sanitize: bool = True) → Mol

mol2smi(mol: Mol, kekuleSmiles: bool = True) → str

get_all_bonds(mol: Mol) → list[tuple[int, int]]

find_all_bonds_with_atom_idx(mol: Mol, atom_indices: list[int]) → list[tuple[int, int]]

Find all chemical bonds in the molecule given atom indices.

generate_conformer(mol: Mol, max_attempts: int = 5, optimize_iters: int = 500, ignore_failures: bool = True) → Mol