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chiral.h - Detect chiral atoms and molecules. |
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_CHIRAL_H |
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#define OB_CHIRAL_H |
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#include "matrix.hpp" |
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namespace OpenBabel |
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{ |
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OBAPI void GraphPotentials(OBMol &mol, std::vector<double> &pot); |
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OBAPI void construct_g_matrix(OBMol &mol, std::vector<std::vector<double> > &m); |
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OBAPI void construct_c_matrix(OBMol &mol, std::vector<std::vector<double > > &m); |
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//! Calculate the signed volume for an atom. |
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OBAPI double CalcSignedVolume(OBMol &mol,OBAtom*); |
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OBAPI double signed_volume(const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d); |
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OBAPI void GetChirality(OBMol &mol, std::vector<int> &chirality); |
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//! Calculates parity of a vector of 4 items |
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OBAPI int GetParity4Ref(vector<unsigned int> pref); |
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OBAPI bool CorrectChirality(OBMol &mol, OBAtom *atm, atomreftype i=input, atomreftype o=output); |
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} |
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#endif // OB_CHIRAL_H |
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//! \file chiral.h |
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//! \brief Detect chiral atoms and molecules. |
