SingleMoleculeSpecies

Represent a single-molecule species identified by its canonical SMILES string.

Attributes

attributesmilesCanonicalIsomericSmiles

= Field(..., description='SMILES string describing the molecule.')

attributehashstr

Return a truncated SHA-1 hash of the SMILES string.

attributeis_water

Return True if the species is water.

attributeis_ion

Return True if the species is a monatomic ion.

attributerdkit_moleculeChem.rdchem.Mol

Return an RDKit molecule with 3D coordinates from the SMILES string.

attributeopenff_molecule

Return an OpenFF Molecule with residue name set.

attributeuniverse

Return an MDAnalysis Universe built from the molecule's PDB representation.

attributechargeint

Return the total formal charge of the molecule.

attributemassfloat

Return the molecular weight in Daltons.