RDKit
Open-source cheminformatics and machine learning.
MolDescriptors.h File Reference

Go to the source code of this file.

Namespaces

 RDKit
 Std stuff.
 
 RDKit::Descriptors
 

Functions

RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcAMW (const ROMol &mol, bool onlyHeavy=false)
 
RDKIT_DESCRIPTORS_EXPORT double RDKit::Descriptors::calcExactMW (const ROMol &mol, bool onlyHeavy=false)
 
RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::calcMolFormula (const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)
 

Variables

const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::amwVersion
 
const RDKIT_DESCRIPTORS_EXPORT std::string RDKit::Descriptors::exactmwVersion