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

Go to the source code of this file.

Namespaces

namespace  RDKit
 

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


namespace  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)
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines