rdkit_utilities.rdchem
Functions to do with molecules that are analogous to rdkit.Chem.rdchem.
- rdkit_utilities.rdchem.AddConformerWithCoordinates(mol, coordinates)[source]
Add conformer to molecule with coordinates in angstrom
- Parameters
mol (Mol) –
coordinates (ndarray) –
- Return type
int
- rdkit_utilities.rdchem.GetSymmetricAtomIndices(mol, maxMatches=10000)[source]
Get atom indices of symmetric atoms
- Returns
symmetric_indices – In this list, one item is a sorted tuple of indices, where each index indicates an atom that is symmetric to all the other indices in the tuple.
- Return type
List[Tuple[int, …]]
- Parameters
mol (Mol) –
maxMatches (int) –
- rdkit_utilities.rdchem.GetTaggedSubstructMatches(mol, query, uniquify=False, useChirality=False, useQueryQueryMatches=False, maxMatches=1000, mappingAsTaggedDict=False)[source]
Only return tagged atoms in substruct match, in tag order
- Parameters
mol (Mol) –
query (Mol) –
uniquify (bool) –
useChirality (bool) –
useQueryQueryMatches (bool) –
maxMatches (int) –
mappingAsTaggedDict (bool) –
- Return type
Union[List[Tuple[int, …]], List[Dict[int, int]]]