34 #ifndef MOLDATA3DDESCRIPTORS_2017 35 #define MOLDATA3DDESCRIPTORS_2017 47 std::vector<double> GetRelativeMW(
const RDKit::ROMol& mol);
48 std::vector<double> GetCustomAtomProp(
const RDKit::ROMol& mol,
const std::string &customAtomPropName);
49 std::vector<double> GetRelativePol(
const RDKit::ROMol& mol);
50 std::vector<double> GetRelativeRcov(
const RDKit::ROMol& mol);
51 std::vector<double> GetRelativeENeg(
const RDKit::ROMol& mol);
52 std::vector<double> GetRelativeIonPol(
const RDKit::ROMol& mol);
53 std::vector<double> GetRelativeVdW(
const RDKit::ROMol& mol);
54 std::vector<double> GetUn(
int numAtoms);
55 int GetPrincipalQuantumNumber(
int AtomicNum);
57 std::vector<double> GetIStateDrag(
const RDKit::ROMol& mol);
pulls in the core RDKit functionality
#define RDKIT_DESCRIPTORS_EXPORT