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//
// Copyright (C) 2005-2021 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolOps.h>
#include "MolDescriptors.h"
#include <map>
#include <list>
#include <algorithm>
#include <sstream>
namespace RDKit {
namespace Descriptors {
const std::string amwVersion = "1.0.0";
double calcAMW(const ROMol &mol, bool onlyHeavy) {
return MolOps::getAvgMolWt(mol, onlyHeavy);
}
const std::string NumHeavyAtomsVersion = "1.0.0";
unsigned int calcNumHeavyAtoms(const ROMol &mol) {
return mol.getNumHeavyAtoms();
}
const std::string NumAtomsVersion = "1.0.0";
unsigned int calcNumAtoms(const ROMol &mol) {
bool onlyExplicit = false;
return mol.getNumAtoms(onlyExplicit);
}
const std::string exactmwVersion = "1.1.0";
double calcExactMW(const ROMol &mol, bool onlyHeavy) {
return MolOps::getExactMolWt(mol, onlyHeavy);
}
static std::string _molFormulaVersion = "1.3.0";
std::string calcMolFormula(const ROMol &mol, bool separateIsotopes,
bool abbreviateHIsotopes) {
return MolOps::getMolFormula(mol, separateIsotopes, abbreviateHIsotopes);
}
} // end of namespace Descriptors
} // end of namespace RDKit
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