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Commit b63bd5f1 authored by Gerardo Tauriello's avatar Gerardo Tauriello
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Added new ChemClass observed in HSQ

parent e93d9378
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......@@ -175,6 +175,9 @@ std::map<String, mol::ChemType> ChemdictParser::xtm_=std::map<String, mol::ChemT
void ChemdictParser::InitTypeMap()
{
// This list is manually kept up to date to include all types appearing in PDB
// See doc for how to create a compound library from scratch to test this
// https://openstructure.org/docs/conop/compoundlib/#creating-a-compound-library
if (!tm_.empty())
return;
tm_["L-PEPTIDE COOH CARBOXY TERMINUS"]=mol::ChemClass(mol::ChemClass::L_PEPTIDE_LINKING);
......@@ -184,6 +187,7 @@ void ChemdictParser::InitTypeMap()
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 1,4 AND 1,4 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);
......
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