diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst index 194979cfd388b4c1c129e1904cf83e1d26f01925..5540d83f0a2f4a2fd38c2c6684e65eac89488324 100644 --- a/modules/conop/doc/compoundlib.rst +++ b/modules/conop/doc/compoundlib.rst @@ -125,16 +125,42 @@ build the compound library manually. .. attribute:: atom_specs - The atom definitions of this compound. Read-only + The atom definitions of this compound. Read-only. :type: list of :class:`AtomSpec` .. attribute:: bond_specs - The bond definitions of this compound. Read-only + The bond definitions of this compound. Read-only. :type: list of :class:`BondSpec` + .. attribute:: chem_class + + The :class:`~ost.mol.ChemClass` of this compound. Read-only. + + :type: :class:`str` + + .. attribute:: chem_type + + The :class:`~ost.mol.ChemType` of this compound. Read-only. + + :type: :class:`str` + + .. attribute:: inchi + + The InChI code of this compound, without the 'InChI=' part, e.g + '1S/H2O/h1H2' for water. Read-only. + + :type: :class:`str` + + .. attribute:: inchi + + The InChIKey of this compound without the 'InChIKey=' part, e.g. + 'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only. + + :type: :class:`str` + .. class:: AtomSpec