11 #ifndef _RD_MOLDESCRIPTORS_H_ 12 #define _RD_MOLDESCRIPTORS_H_ 22 namespace Descriptors {
32 double calcAMW(
const ROMol &mol,
bool onlyHeavy=
false);
42 double calcExactMW(
const ROMol &mol,
bool onlyHeavy=
false);
55 std::string
calcMolFormula(
const ROMol &mol,
bool separateIsotopes=
false,
bool abbreviateHIsotopes=
true);
Use MolDescriptors.h in client code.
double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
Use MolDescriptors.h in client code.
Includes a bunch of functionality for handling Atom and Bond queries.
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)