chiral.h Source File

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chiral.h
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    00001 /**********************************************************************
    00002 chiral.h - Detect chiral atoms and molecules.
    00003
    00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
    00005 Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
    00006
    00007 This file is part of the Open Babel project.
    00008 For more information, see <http://openbabel.org/>
    00009
    00010 This program is free software; you can redistribute it and/or modify
    00011 it under the terms of the GNU General Public License as published by
    00012 the Free Software Foundation version 2 of the License.
    00013
    00014 This program is distributed in the hope that it will be useful,
    00015 but WITHOUT ANY WARRANTY; without even the implied warranty of
    00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00017 GNU General Public License for more details.
    00018 ***********************************************************************/
    00019
    00020 #ifndef OB_CHIRAL_H
    00021 #define OB_CHIRAL_H
    00022
    00023 #include <vector>
    00024 #include <openbabel/matrix.h>
    00025
    00026 namespace OpenBabel
    00027 {
    00028
    00030 OBAPI void GraphPotentials(OBMol &mol, std::vector<double> &pot);
    00032 OBAPI void construct_g_matrix(OBMol &mol, std::vector<std::vector<double> > &m);
    00034 OBAPI void construct_c_matrix(OBMol &mol, std::vector<std::vector<double > > &m);
    00035
    00037 OBAPI double CalcSignedVolume(OBMol &mol,OBAtom*,bool ReZeroZ=true);
    00039 OBAPI double signed_volume(const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d);
    00041 OBAPI void GetChirality(OBMol &mol, std::vector<int> &chirality);
    00043 OBAPI int GetParity4Ref(std::vector<unsigned int> pref);
    00045 OBAPI bool CorrectChirality(OBMol &mol, OBAtom *atm, atomreftype i=input, atomreftype o=output);
    00046
    00047 }
    00048
    00049 #endif // OB_CHIRAL_H
    00050

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