from_molecule
Converts a SMILES string or rdkit molecule to a SAS graph.
sasviya.network.utils.conversions.from_molecule(mol, *, immutable=False, add_hydrogens=False, suppress_warnings=False)
Parameters
- mol : str or rdkit molecule object
-
Specifies the input molecule to convert.
- immutable : bool, optional
-
Specifies whether or not the output graph is immutable. The default is False.
- add_hydrogens : bool, optional
-
Specifies whether or not to include the molecule’s hydrogen atoms. The default is False.
- suppress_warnings : bool, optional
-
Specifies whether or not to suppress the warnings that the rdkit package generates. The default is False.
Returns
- SAS graph object
-
Returns the SAS counterpart graph.
Examples
smiles_str = 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C'
G1 = sasnet.from_molecule(smiles_str)
rdkit_mol = Chem.MolFromSmiles(smiles_str)
G2 = sasnet.from_molecule(rdkit_mol).Last updated: July 28, 2026