From 6aec18d72f09b33110ac0840a4ac824e5cb829a2 Mon Sep 17 00:00:00 2001 From: Gerardo Tauriello <gerardo.tauriello@unibas.ch> Date: Thu, 23 Mar 2023 11:42:46 +0100 Subject: [PATCH] doc: clarify behaviour for obsoleted compounds in compoundlib --- modules/conop/doc/compoundlib.rst | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst index 40cae3e66..b454ff98d 100644 --- a/modules/conop/doc/compoundlib.rst +++ b/modules/conop/doc/compoundlib.rst @@ -236,8 +236,10 @@ After downloading the file use :program:`chemdict_tool` to convert the MMCIF di chemdict_tool create <components.cif> <compounds.chemlib> -Note that the :program:`chemdict_tool` only understands `.cif` and `.cif.gz` -files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API. +Notes: + +- The :program:`chemdict_tool` only understands `.cif` and `.cif.gz` files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API. +- This also loads compounds which are obsoleted by the PDB to maximize compatibility with older PDB files. If you are working with CHARMM trajectory files, you will also have to add the definitions for CHARMM. Assuming your are in the top-level source directory of -- GitLab