![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <GraphMol/Descriptors/Crippen.h>
#include <GraphMol/Descriptors/MolSurf.h>
#include <GraphMol/Descriptors/Lipinski.h>
#include <GraphMol/Descriptors/ConnectivityDescriptors.h>
#include <GraphMol/Descriptors/MQN.h>
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) |