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Searched defs:pmol (Results 1 – 25 of 181) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/src/descriptors/
H A Dfilters.cpp36 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Predict() local
50 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Predict() local
80 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Compare() local
120 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in Compare() local
130 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in GetStringValue() local
156 OBMol *pmol = dynamic_cast<OBMol *>(pOb); in GetStringValue() local
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dtitleformat.cpp53 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
71 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dexampleformat.cpp151 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
190 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dchem3dformat.cpp75 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
91 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
144 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
160 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dmaeformat.cpp160 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
232 shared_ptr<IndexedBlock> MAEFormat::TranslateAtomBlock(OBMol* pmol) in TranslateAtomBlock()
280 shared_ptr<IndexedBlock> MAEFormat::TranslateBondBlock(OBMol* pmol) in TranslateBondBlock()
311 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dfeatformat.cpp70 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
133 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Djaguarformat.cpp107 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
206 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
241 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
H A Drxnformat.cpp97 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
256 static void WriteMolFile(OBMol* pmol, OBConversion* pconv, OBFormat* pformat) in WriteMolFile()
281 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dcrkformat.cpp77 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
112 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
176 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
210 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dunichemformat.cpp71 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
138 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dfhiaimsformat.cpp73 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
154 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dturbomoleformat.cpp78 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
159 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dbalstformat.cpp69 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
133 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dviewmolformat.cpp69 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
162 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dxyzformat.cpp108 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
289 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dmpqcformat.cpp106 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
182 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dchemdrawct.cpp69 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
110 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
H A Dsvgformat.cpp267 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
386 OBMol* pmol = dynamic_cast<OBMol*>(*iter); in WriteSVG() local
524 bool SVGFormat::EmbedCML(OBMol* pmol, OBConversion* pConv, ostream* ofs) in EmbedCML()
H A Ddaltonformat.cpp133 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
260 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
357 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
H A Dfreefracformat.cpp122 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
238 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
H A Dboxformat.cpp68 OBMol* pmol = pOb->CastAndClear<OBMol>(); in ReadMolecule() local
117 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in WriteMolecule() local
/dports/science/openbabel/openbabel-3.1.1/src/ops/
H A Dopisomorph.cpp35 bool AddDataToSubstruct(OBMol* pmol, in AddDataToSubstruct()
73 bool ExtractSubstruct(OBMol* pmol, const std::vector<int>& atomIdxs) in ExtractSubstruct()
167 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() local
H A Dopconfab.cpp93 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() local
138 void OpConfab::Run(OBConversion* pConv, OBMol* pmol) in Run()
H A Dophighlight.cpp67 OBMol* pmol = dynamic_cast<OBMol*>(pOb); in Do() local
130 bool OpHighlight::AddDataToSubstruct(OBMol* pmol, in AddDataToSubstruct()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dobmolecformat.cpp42 OBMol* pmol = new OBMol; in ReadChemObjectImpl() local
156 OBMol* pmol = dynamic_cast<OBMol*> (pOb); in WriteChemObjectImpl() local
195 OBMol* pmol = dynamic_cast<OBMol*> (pOb); in DoOutputOptions() local
223 bool OBMoleculeFormat::DeferMolOutput(OBMol* pmol, OBConversion* pConv, OBFormat* pF ) in DeferMolOutput()

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