11 #ifndef _RD_MOLDESCRIPTORS_H_ 12 #define _RD_MOLDESCRIPTORS_H_ 23 namespace Descriptors {
34 double calcAMW(
const ROMol &mol,
bool onlyHeavy =
false);
45 double calcExactMW(
const ROMol &mol,
bool onlyHeavy =
false);
58 std::string
calcMolFormula(
const ROMol &mol,
bool separateIsotopes =
false,
59 bool abbreviateHIsotopes =
true);
const std::string amwVersion
Use MolDescriptors.h in client code.
double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
Use MolDescriptors.h in client code.
const std::string exactmwVersion
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
Use MolDescriptors.h in client code.
double calcAMW(const ROMol &mol, bool onlyHeavy=false)
Use MolDescriptors.h in client code.
std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)