diff --git a/modules/mol/alg/src/filter_clashes.cc b/modules/mol/alg/src/filter_clashes.cc index b2bf4fbcf16b2efa35b33a0c998f859a16aa5301..8bb40bf66fd10cbdb08b1670bf3621872a1a238f 100644 --- a/modules/mol/alg/src/filter_clashes.cc +++ b/modules/mol/alg/src/filter_clashes.cc @@ -161,6 +161,9 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam for (AtomViewList::const_iterator j=atoms.begin(), e2=atoms.end(); j!=e2; ++j) { AtomView atom=*j; String ele1=atom.GetElement(); + if (atom.GetName()=="OXT") { + continue; + } if (ele1=="H" || ele1=="D") { continue; } @@ -171,7 +174,10 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam AtomHandle other_atom = bond.GetOther(atom.GetHandle()); if (other_atom.GetResidue()!=res.GetHandle()) { continue; - } + } + if (other_atom.GetName()=="OXT") { + continue; + } String ele2 = other_atom.GetElement(); if (ele2=="H" || ele2=="D") { continue; @@ -206,6 +212,9 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam BondHandle bond1=*bond_iter1; AtomHandle atom1= bond1.GetOther(atom.GetHandle()); String ele_atom1=atom1.GetElement(); + if (atom1.GetName()=="OXT") { + continue; + } if (ele_atom1=="H" || ele_atom1=="D") { continue; } @@ -216,6 +225,9 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam BondHandle bond2=*bond_iter2; AtomHandle atom2 = bond2.GetOther(atom.GetHandle()); String ele_atom2=atom2.GetElement(); + if (atom2.GetName()=="OXT") { + continue; + } if (ele_atom2=="H" || ele_atom2=="D") { continue; } @@ -302,6 +314,9 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis j=atoms.begin(), e2=atoms.end(); j!=e2; ++j) { AtomView atom=*j; String ele1=atom.GetElement(); + if (atom.GetName()=="OXT") { + continue; + } if (ele1=="H" || ele1=="D") { continue; } @@ -313,6 +328,9 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis continue; } String ele2=atom2.GetElement(); + if (atom2.GetName()=="OXT") { + continue; + } if (ele2=="H" || ele2=="D") { continue; }