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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#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>
#include <GraphMol/Descriptors/AUTOCORR2D.h>
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 |