cgsmiles.rdkit module¶
Functions to interface with rdkit.
- cgsmiles.rdkit.embed_3d_via_rdkit(mol_graph)[source]¶
Generate 3D coordiantes of a molecule using the rdKit embedding scheme. Coordinates annotated in place.
- Parameters:
mol_graph (networkx.Graph)
- cgsmiles.rdkit.networkx_to_rdkit(mol_graph)[source]¶
Convert a networkx molecule graph to a rdkit molecule.
- Parameters:
mol_graph (networkx.Graph)
- Returns:
the RDKit molecule
- Return type:
- cgsmiles.rdkit.rdkit_to_networkx(rdkit_mol)[source]¶
Convert an rdkit molecule to a networkx graph.
- Parameters:
rdkit_mol (rdkit.Chem.rdchem.Mol) – an RDKit molecule
- Returns:
pysmiles compatible molecule graph
- Return type: