12 #ifndef _RD_MOLDESCRIPTORS_H_ 13 #define _RD_MOLDESCRIPTORS_H_ 24 namespace Descriptors {
60 bool abbreviateHIsotopes =
true);
Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT double calcAMW(const ROMol &mol, bool onlyHeavy=false)
RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
#define RDKIT_DESCRIPTORS_EXPORT
RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)
Use MolDescriptors.h in client code.
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT const std::string exactmwVersion
Use MolDescriptors.h in client code.
Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT const std::string amwVersion