From 599a0dd6c085e5d1a4fd1fab2551f840fb2efcc6 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Thu, 17 Aug 2023 09:15:50 +0200
Subject: [PATCH] doc: improve FindCompounds description
---
modules/conop/doc/compoundlib.rst | 16 ++++++++++------
1 file changed, 10 insertions(+), 6 deletions(-)
diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst
index ebe5c58a3..a83e59004 100644
--- a/modules/conop/doc/compoundlib.rst
+++ b/modules/conop/doc/compoundlib.rst
@@ -73,16 +73,20 @@ built with OST 1.5.0 or later can be loaded.
Lookup one or more compound by SMILES string, InChI code, InChI key or
formula.
- The compound library is queried for exact matches. Many SMILES strings
- can represent the same compound, so this function is only useful for SMILES
- strings coming from the PDB. This is also the case for InChI codes,
- although to a lesser extent.
+ The compound library is queried for exact string matches. Many SMILES
+ strings can represent the same compound, so this function is only useful
+ for SMILES strings coming from the PDB (or canonical SMILES from the
+ OpenEye Toolkits). This is also the case for InChI codes, although to a
+ lesser extent.
+
+ Obsolete compounds will be sorted at the back of the list. However, there
+ is no guarantee that the first compound is active.
:param query: the string to lookup.
:type query: :class:`string`
- :param key: the field into which to look up the query. One of: "smiles",
+ :param by: the key into which to lookup for the query. One of: "smiles",
"inchi_code", "inchi_key" or "formula".
- :type key: :class:`string`
+ :type by: :class:`string`
:param dialect: the dialect to select for (typically "PDB", or "CHARMM" if
your compound library was built with charmm support).
:type dialect: :class:`string`
--
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