diff --git a/CHANGELOG.txt b/CHANGELOG.txt index c50db406fc9c238a5fe35b882a84900c73f19643..56b2b050f49fff472f80d1a16791b77619da091b 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -2,7 +2,9 @@ Changes in Release 2.2.x -------------------------------------------------------------------------------- * Removed GUI components in containers - * DSSP 4.0 support in DSSP binding (https://github.com/PDB-REDO/dssp) + * DSSP 4.0 support in DSSP binding (https://github.com/PDB-REDO/dssp) + * mol.alg.PDBize does not turn plain polymer chains (not marked peptide or + nucleotide) into ligand chains anymore * Several minor bug fixes and improvements. Changes in Release 2.2.0 diff --git a/modules/mol/alg/src/pdbize.cc b/modules/mol/alg/src/pdbize.cc index c53749ff4bb06dd589940a1a057536a36b6a7558..1c3c1c612fb094ca3068c3e6fb4df1b306c82a32 100644 --- a/modules/mol/alg/src/pdbize.cc +++ b/modules/mol/alg/src/pdbize.cc @@ -88,7 +88,9 @@ void PDBize::Add(EntityView asu, const geom::Mat4List& transforms, if ((chain.IsPolypeptide() && chain_length >= peptide_min_size_) || (chain.IsPolynucleotide() && chain_length >= nucleicacid_min_size_) || ((chain.IsOligosaccharide() || chain.IsPolysaccharide()) && - chain_length >= saccharide_min_size_)) { + chain_length >= saccharide_min_size_) || + (chain.GetType() == CHAINTYPE_POLY && chain_length >= peptide_min_size_ && + chain_length >= nucleicacid_min_size_)) { if (*curr_chain_name_ == 0) { throw std::runtime_error("running out of chain names"); }