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b1663052b8
* move mol weight and formula calculators to MolOps and refactor them a bit. The descriptors are still there and should remain. * remove other unnecessary dependencies on Descriptors * Update adapter.cpp Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> --------- Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
51 lines
1.4 KiB
C++
51 lines
1.4 KiB
C++
//
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// Copyright (C) 2005-2021 Greg Landrum and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/Invariant.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolOps.h>
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#include "MolDescriptors.h"
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#include <map>
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#include <list>
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#include <algorithm>
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#include <sstream>
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namespace RDKit {
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namespace Descriptors {
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const std::string amwVersion = "1.0.0";
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double calcAMW(const ROMol &mol, bool onlyHeavy) {
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return MolOps::getAvgMolWt(mol, onlyHeavy);
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}
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const std::string NumHeavyAtomsVersion = "1.0.0";
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unsigned int calcNumHeavyAtoms(const ROMol &mol) {
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return mol.getNumHeavyAtoms();
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}
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const std::string NumAtomsVersion = "1.0.0";
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unsigned int calcNumAtoms(const ROMol &mol) {
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bool onlyExplicit = false;
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return mol.getNumAtoms(onlyExplicit);
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}
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const std::string exactmwVersion = "1.1.0";
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double calcExactMW(const ROMol &mol, bool onlyHeavy) {
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return MolOps::getExactMolWt(mol, onlyHeavy);
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}
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static std::string _molFormulaVersion = "1.3.0";
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std::string calcMolFormula(const ROMol &mol, bool separateIsotopes,
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bool abbreviateHIsotopes) {
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return MolOps::getMolFormula(mol, separateIsotopes, abbreviateHIsotopes);
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}
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} // end of namespace Descriptors
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} // end of namespace RDKit
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