| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | RDF.cpp | 127 const std::string& customAtomPropName) { in getRDFDescCustom() argument
133 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in getRDFDescCustom()
155 std::vector<double>& res, const std::string customAtomPropName) { in GetRDFone() argument
156 getRDFDescCustom(dist3D, mol, conf, res, customAtomPropName); in GetRDFone()
162 const std::string& customAtomPropName) { in RDF() argument
202 if (customAtomPropName != "") { in RDF()
207 GetRDFone(dist3D, mol, conf, res, customAtomPropName); in RDF()
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| H A D | MORSE.cpp | 130 const std::string &customAtomPropName) { in getMORSEDescCustom() argument
136 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in getMORSEDescCustom()
164 const std::string &customAtomPropName) { in GetMORSEone() argument
165 getMORSEDescCustom(dist3D, mol, conf, res, customAtomPropName); in GetMORSEone()
171 const std::string &customAtomPropName) { in MORSE() argument
207 if (!customAtomPropName.empty()) { in MORSE()
210 GetMORSEone(dist3D, mol, conf, res, customAtomPropName); in MORSE()
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| H A D | AUTOCORR3D.cpp | 189 const std::string& customAtomPropName) { in get3DautocorrelationDescCustom() argument
194 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in get3DautocorrelationDescCustom()
229 const std::string& customAtomPropName) { in Get3Dautoone() argument
231 res, customAtomPropName); in Get3Dautoone()
237 const std::string& customAtomPropName) { in AUTOCORR3D() argument
245 if (customAtomPropName != "") { in AUTOCORR3D()
249 customAtomPropName); in AUTOCORR3D()
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| H A D | AUTOCORR2D.cpp | 153 const std::string& customAtomPropName) { in get2DautocorrelationDescCustom() argument
154 std::vector<double> wc = moldata3D.GetCustomAtomProp(mol, customAtomPropName); in get2DautocorrelationDescCustom()
224 const std::string& customAtomPropName) { in Get2Dautoone() argument
225 get2DautocorrelationDescCustom(dist, numAtoms, mol, res, customAtomPropName); in Get2Dautoone()
230 const std::string& customAtomPropName) { in AUTOCORR2D() argument
233 if (!customAtomPropName.empty()) { in AUTOCORR2D()
236 Get2Dautoone(dist, numAtoms, mol, result, customAtomPropName); in AUTOCORR2D()
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| H A D | WHIM.cpp | 280 const std::string &customAtomPropName) { in GetWHIMsCustom() argument
293 moldata3D.GetCustomAtomProp(conf.getOwningMol(), customAtomPropName); in GetWHIMsCustom()
353 double th, const std::string &customAtomPropName) { in getWHIMone() argument
365 GetWHIMsCustom(conf, w, Vpoints, th, customAtomPropName); in getWHIMone()
381 const std::string &customAtomPropName) { in WHIM() argument
385 if (customAtomPropName != "") { in WHIM()
388 getWHIMone(mol, res, confId, th, customAtomPropName); in WHIM()
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| H A D | AUTOCORR2D.h | 46 const std::string &customAtomPropName = "");
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| H A D | AUTOCORR3D.h | 47 const std::string &customAtomPropName = "");
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| H A D | MORSE.h | 45 const std::string &customAtomPropName = "");
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| H A D | RDF.h | 47 const std::string &customAtomPropName = "");
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| H A D | GETAWAY.h | 47 unsigned int precision = 2, const std::string &customAtomPropName = "");
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| H A D | WHIM.h | 47 const std::string &customAtomPropName = "");
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| H A D | MolData3Ddescriptors.h | 49 const std::string& customAtomPropName);
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| H A D | MolData3Ddescriptors.cpp | 92 const RDKit::ROMol& mol, const std::string& customAtomPropName) { in GetCustomAtomProp() argument
97 atom->getPropIfPresent(customAtomPropName, customAtomArray[atom->getIdx()]); in GetCustomAtomProp()
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| H A D | GETAWAY.cpp | 380 const std::string& customAtomPropName) { in getGETAWAYDescCustom() argument
438 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in getGETAWAYDescCustom()
1170 const std::string& customAtomPropName) { in GetGETAWAYone() argument
1192 precision, customAtomPropName); in GetGETAWAYone()
1227 unsigned int precision, const std::string& customAtomPropName) { in GETAWAY() argument
1252 if (!customAtomPropName.empty()) { in GETAWAY()
1256 customAtomPropName); in GETAWAY()
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