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