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Searched refs:customAtomArray (Results 1 – 5 of 5) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/
H A DRDF.cpp132 std::vector<double> customAtomArray = in getRDFDescCustom() local
141 res += customAtomArray[j] * customAtomArray[k] * p; // "custom" in getRDFDescCustom()
H A DMORSE.cpp135 std::vector<double> customAtomArray = in getMORSEDescCustom() local
149 res1 += customAtomArray[j] * customAtomArray[k] * p; // "custom" in getMORSEDescCustom()
H A DMolData3Ddescriptors.cpp95 std::vector<double> customAtomArray(numAtoms, 1.0); in GetCustomAtomProp() local
97 atom->getPropIfPresent(customAtomPropName, customAtomArray[atom->getIdx()]); in GetCustomAtomProp()
99 return customAtomArray; in GetCustomAtomProp()
H A DAUTOCORR3D.cpp193 std::vector<double> customAtomArray = in get3DautocorrelationDescCustom() local
195 VectorXd Wc = getEigenVect(customAtomArray); in get3DautocorrelationDescCustom()
H A DGETAWAY.cpp437 std::vector<double> customAtomArray = in getGETAWAYDescCustom() local
439 VectorXd Wc = getEigenVect(customAtomArray); in getGETAWAYDescCustom()