From 70b3b05a0fa9b2b2a2cdc538163c9971f1f9a12a Mon Sep 17 00:00:00 2001 From: B13nch3n <stefan.bienert@me.com> Date: Thu, 20 Aug 2020 12:06:57 +0200 Subject: [PATCH] Added missing chem.types from the comounds dictionary --- modules/io/src/mol/chemdict_parser.cc | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc index 9ff88e2f0..d392692c7 100644 --- a/modules/io/src/mol/chemdict_parser.cc +++ b/modules/io/src/mol/chemdict_parser.cc @@ -184,14 +184,19 @@ void ChemdictParser::InitTypeMap() tm_["L-PEPTIDE NH3 AMINO TERMINUS"]=mol::ChemClass(mol::ChemClass::L_PEPTIDE_LINKING); tm_["L-GAMMA-PEPTIDE, C-DELTA LINKING"]=mol::ChemClass(mol::ChemClass::L_PEPTIDE_LINKING); tm_["L-BETA-PEPTIDE, C-GAMMA LINKING"]=mol::ChemClass(mol::ChemClass::L_PEPTIDE_LINKING); + tm_["D-PEPTIDE COOH CARBOXY TERMINUS"]=mol::ChemClass(mol::ChemClass::D_PEPTIDE_LINKING); tm_["D-PEPTIDE NH3 AMINO TERMINUS"]=mol::ChemClass(mol::ChemClass::D_PEPTIDE_LINKING); tm_["D-BETA-PEPTIDE, C-GAMMA LINKING"]=mol::ChemClass(mol::ChemClass::D_PEPTIDE_LINKING); tm_["D-GAMMA-PEPTIDE, C-DELTA LINKING"]=mol::ChemClass(mol::ChemClass::D_PEPTIDE_LINKING); tm_["L-SACCHARIDE, ALPHA LINKING"]=mol::ChemClass(mol::ChemClass::L_SACCHARIDE); + tm_["L-SACCHARIDE, BETA LINKING"]=mol::ChemClass(mol::ChemClass::L_SACCHARIDE); tm_["L-SACCHARIDE 1,4 AND 1,4 LINKING"]=mol::ChemClass(mol::ChemClass::L_SACCHARIDE); + tm_["L-SACCHARIDE 1,4 AND 1,6 LINKING"]=mol::ChemClass(mol::ChemClass::L_SACCHARIDE); tm_["D-SACCHARIDE 1,4 AND 1,4 LINKING"]=mol::ChemClass(mol::ChemClass::D_SACCHARIDE); tm_["L-SACCHARIDE"]=mol::ChemClass(mol::ChemClass::L_SACCHARIDE); tm_["D-SACCHARIDE"]=mol::ChemClass(mol::ChemClass::D_SACCHARIDE); + tm_["D-SACCHARIDE, BETA LINKING"]=mol::ChemClass(mol::ChemClass::D_SACCHARIDE); + tm_["D-SACCHARIDE, ALPHA LINKING"]=mol::ChemClass(mol::ChemClass::D_SACCHARIDE); tm_["SACCHARIDE"]=mol::ChemClass(mol::ChemClass::SACCHARIDE); tm_["D-PEPTIDE LINKING"]=mol::ChemClass(mol::ChemClass::D_PEPTIDE_LINKING); tm_["L-PEPTIDE LINKING"]=mol::ChemClass(mol::ChemClass::L_PEPTIDE_LINKING); @@ -212,6 +217,7 @@ void ChemdictParser::InitTypeMap() tm_["RNA OH 5 PRIME TERMINUS"]=mol::ChemClass(mol::ChemClass::RNA_LINKING); tm_["?"]=mol::ChemClass(mol::ChemClass::UNKNOWN); tm_["WATER"]=mol::ChemClass(mol::ChemClass::WATER); + tm_["OTHER"]=mol::ChemClass(mol::ChemClass::UNKNOWN); } void ChemdictParser::InitPDBXTypeMap() -- GitLab