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Commit 922f0038 authored by Xavier Robin's avatar Xavier Robin
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doc: SCHWED-862 we have InChI annotations in the compound lib

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......@@ -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
......
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