diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst index d211f631e4fa3f980a71381bc5adc15c8355979d..53909682714e1f25119725f1d9e7d235059c1489 100644 --- a/modules/conop/doc/compoundlib.rst +++ b/modules/conop/doc/compoundlib.rst @@ -156,7 +156,8 @@ build the compound library manually. .. attribute:: inchi - The InChI code of this compound, e.g '1S/H2O/h1H2' for water. + The InChI code of this compound, e.g '1S/H2O/h1H2' for water, or an empty + string if missing. Read-only. :type: :class:`str` @@ -164,13 +165,16 @@ build the compound library manually. .. attribute:: inchi_key The InChIKey of this compound, e.g. - 'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water. Read-only. + 'XLYOFNOQVPJJNP-UHFFFAOYSA-N' for water, or an empty string if missing. + Read-only. :type: :class:`str` .. attribute:: smiles - The SMILES string of this compound, e.g 'O' for water. Read-only. + The SMILES string of this compound, e.g 'O' for water, or an empty string + if missing. Read-only. + The string is read from the canonical SMILES produced by the OpenEye OEToolkits.