From 922f003844d16fb990a8ef2b320e328cdf714801 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Thu, 30 Jul 2020 17:09:19 +0200
Subject: [PATCH] doc: SCHWED-862 we have InChI annotations in the compound lib
---
modules/conop/doc/compoundlib.rst | 30 ++++++++++++++++++++++++++++--
1 file changed, 28 insertions(+), 2 deletions(-)
diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst
index 194979cfd..5540d83f0 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
--
GitLab