| /dports/science/openbabel/openbabel-3.1.1/src/descriptors/ |
| H A D | filters.cpp | 35 virtual double Predict(OBBase *pOb, string *param = nullptr) { in Predict()
49 virtual double Predict(OBBase *pOb, string *param = nullptr) { in Predict()
78 bool SmartsFilter::Compare(OBBase *pOb, istream &optionText, bool noEval, in Compare()
118 bool TitleFilter::Compare(OBBase *pOb, istream &optionText, bool noEval, in Compare()
128 double TitleFilter::GetStringValue(OBBase *pOb, std::string &svalue, in GetStringValue()
154 virtual double GetStringValue(OBBase *pOb, std::string &svalue, in GetStringValue()
162 virtual bool Compare(OBBase *pOb, istream &optionText, bool noEval, in Compare()
|
| H A D | cansmidescriptor.cpp | 42 bool CanSmiles::Compare(OBBase* pOb, istream& optionText, bool noEval, string* param) in Compare()
49 double CanSmiles::GetStringValue(OBBase* pOb, std::string& svalue, std::string*) in GetStringValue()
|
| H A D | inchidescriptor.cpp | 49 double InChIFilter::GetStringValue(OBBase* pOb, std::string& svalue, std::string*) in GetStringValue()
64 bool InChIFilter::Compare(OBBase* pOb, istream& optionText, bool noEval, std::string*) in Compare()
|
| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | descriptor.cpp | 90 bool OBDescriptor::FilterCompare(OBBase* pOb, std::istream& optionText, bool noEval) in FilterCompare()
337 double OBDescriptor::PredictAndSave(OBBase* pOb, string* param) in PredictAndSave()
359 double OBDescriptor::GetStringValue(OBBase* pOb, string& svalue, string* param) in GetStringValue()
416 void OBDescriptor::AddProperties(OBBase* pOb, const string& DescrList) in AddProperties()
430 void OBDescriptor::DeleteProperties(OBBase* pOb, const string& DescrList) in DeleteProperties()
446 string OBDescriptor::GetValues(OBBase* pOb, const std::string& DescrList) in GetValues()
494 bool OBDescriptor::MatchPairData(OBBase* pOb, string& s) in MatchPairData()
|
| H A D | fingerprint.cpp | 134 bool FastSearch::Find(OBBase* pOb, vector<unsigned long>& SeekPositions, in Find()
198 bool FastSearch::FindMatch(OBBase* pOb, vector<unsigned long>& SeekPositions, in FindMatch()
239 bool FastSearch::FindSimilar(OBBase* pOb, multimap<double, unsigned long>& SeekposMap, in FindSimilar()
262 bool FastSearch::FindSimilar(OBBase* pOb, multimap<double, unsigned long>& SeekposMap, in FindSimilar()
456 bool FastSearchIndexer::Add(OBBase* pOb, std::streampos seekpos) in Add()
|
| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | titleformat.cpp | 49 bool TitleFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
69 bool TitleFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | textformat.cpp | 58 virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
72 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local
|
| H A D | exampleformat.cpp | 149 bool XXXFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
188 bool XXXFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | rsmiformat.cpp | 98 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local
133 bool SmiReactFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
239 bool SmiReactFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | chem3dformat.cpp | 72 bool CHEM3D1Format::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
89 bool CHEM3D1Format::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
141 bool CHEM3D2Format::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
158 bool CHEM3D2Format::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | featformat.cpp | 67 bool FEATFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
131 bool FEATFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | jaguarformat.cpp | 104 bool JaguarOutputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
204 bool JaguarInputFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
238 bool JaguarInputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
|
| H A D | crkformat.cpp | 74 bool CRK2DFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
110 bool CRK2DFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
173 bool CRK3DFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
208 bool CRK3DFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | unichemformat.cpp | 68 bool UniChemFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
136 bool UniChemFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | fhiaimsformat.cpp | 70 bool FHIaimsFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
152 bool FHIaimsFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | turbomoleformat.cpp | 76 bool TurbomoleFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
157 bool TurbomoleFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | balstformat.cpp | 66 bool BallStickFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
131 bool BallStickFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | viewmolformat.cpp | 67 bool ViewMolFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
160 bool ViewMolFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | pngformat.cpp | 149 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local
213 bool PNGFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
328 bool PNGFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | xyzformat.cpp | 106 bool XYZFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
287 bool XYZFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | mpqcformat.cpp | 103 bool MPQCFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
180 bool MPQCInputFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
|
| H A D | chemdrawct.cpp | 67 bool ChemDrawFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
108 bool ChemDrawFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
|
| H A D | daltonformat.cpp | 131 bool DALTONInputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
258 bool DALTONInputFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv) in WriteMolecule()
355 bool DALTONOutputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) in ReadMolecule()
|
| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | op.h | 54 static std::string OpOptions(OBBase* pOb) in OpOptions()
82 static bool DoOps(OBBase* pOb, OpMap* pOptions, OBConversion* pConv) in DoOps()
|
| /dports/science/openbabel/openbabel-3.1.1/src/ops/ |
| H A D | xout.cpp | 39 OBBase* pOb = pConv->GetChemObject(); in WriteChemObject() local
136 bool OpExtraOut::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion* pConv) in Do()
|