RDKit
Open-source cheminformatics and machine learning.
GasteigerCharges.h
Go to the documentation of this file.
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//
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// Copyright (C) 2003-2011 Rational Discovery LLC
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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/export.h
>
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#ifndef _RD_GASTEIGERCHARGES_H
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#define _RD_GASTEIGERCHARGES_H
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#include <vector>
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namespace
RDKit
{
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class
ROMol;
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RDKIT_PARTIALCHARGES_EXPORT
void
computeGasteigerCharges
(
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const
ROMol *mol,
int
nIter = 12,
bool
throwOnParamFailure =
false
);
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RDKIT_PARTIALCHARGES_EXPORT
void
computeGasteigerCharges
(
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const
ROMol &mol,
int
nIter = 12,
bool
throwOnParamFailure =
false
);
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RDKIT_PARTIALCHARGES_EXPORT
void
computeGasteigerCharges
(
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const
ROMol &mol, std::vector<double> &charges,
int
nIter = 12,
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bool
throwOnParamFailure =
false
);
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}
// namespace RDKit
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#endif
RDKIT_PARTIALCHARGES_EXPORT
#define RDKIT_PARTIALCHARGES_EXPORT
Definition:
export.h:476
RDKit
Std stuff.
Definition:
Atom.h:30
RDKit::computeGasteigerCharges
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)
export.h
GraphMol
PartialCharges
GasteigerCharges.h
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