Linker::Linker(OpenBabel::OBMol* obmol, const std::string& name) : uniqueFragmentID(-1), Molecule(obmol, name, LINKER) { // // Acquire the comment data, make a copy, parse that comment. // OpenBabel::OBCommentData* comment = static_cast<OpenBabel::OBCommentData*>(obmol->GetData("Comment")); std::string commentStr = comment->GetData(); parseAppendix(commentStr); }
Rigid::Rigid(OpenBabel::OBMol* obmol, const std::string& name) : Molecule(obmol, name, RIGID) { // // Acquire the comment data, make a copy, parse that comment. // OpenBabel::OBCommentData* comment = static_cast<OpenBabel::OBCommentData*>(obmol->GetData("Comment")); std::string commentStr = comment->GetData(); parseAppendix(commentStr); this->rigids.push_back(this); }
Linker::Linker(OpenBabel::OBMol* obmol, const std::string& name) : Molecule(obmol, name) { // // Acquire the comment data, make a copy, parse that comment. // OpenBabel::OBCommentData* comment = static_cast<OpenBabel::OBCommentData*>(obmol->GetData("Comment")); std::string commentStr = comment->GetData(); parseAppendix(commentStr, obmol->NumAtoms()); // if (Options::OPENBABEL) OBWriter::ScrubAndConvertToSMIInternal(obmol, this->smi); }