From dd7fe4f88be71fb7f3ae2202c00ebf68fcd4ce75 Mon Sep 17 00:00:00 2001 From: Xavier Robin <xavier.robin@unibas.ch> Date: Wed, 29 Jan 2020 13:48:26 +0100 Subject: [PATCH] doc: document filtering of chains by qsscoring --- modules/doc/actions.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst index 993612233..6d7391a21 100644 --- a/modules/doc/actions.rst +++ b/modules/doc/actions.rst @@ -26,6 +26,10 @@ In summary it performs the following steps: - Read structures (PDB or mmCIF format, can be gzipped) and split into biological assemblies (all possible pairs are scored). +- Mandatory cleanup of hydrogen atoms, ligand and water chains, small + (< 20 residues) peptides or chains with no amino acids as described in + :attr:`QSscoreEntity.ent <ost.mol.alg.qsscoring.QSscoreEntity.ent>` and + :attr:`QSscoreEntity.removed_chains <ost.mol.alg.qsscoring.QSscoreEntity.removed_chains>`. - Optional cleanup of structures with :func:`~ost.mol.alg.Molck`. - Optional structural checks with :func:`~ost.mol.alg.CheckStructure`. - Unless user-provided, find chain mapping between complexes (see -- GitLab