RDKit
Open-source cheminformatics and machine learning.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros
MolDescriptors.h File Reference

Go to the source code of this file.

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::Descriptors
 

Functions

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