mcdlutil.h File Reference

2D molecule coordinate generation. More...

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Namespaces
namespace	OpenBabel
Defines
#define	NELEMMCDL   121
Functions
int	hydrogenValency (int na)
int	maxValency (int na)
int	alternate (OBMol *pmol, const int nH[], int bondOrders[])
int	alternate (const std::vector< int > aPosition, const std::vector< int > aCharge, const std::vector< int > aRad, const std::vector< int > nHydr, const std::vector< int > iA1, const std::vector< int > iA2, std::vector< int > &bondOrders, int nAtoms, int nBonds)
void	generateDiagram (OBMol *pmol)
void	generateDiagram (const std::vector< int > iA1, const std::vector< int > iA2, std::vector< double > &rx, std::vector< double > &ry, int nAtoms, int nBonds)
void	generateDiagram (OBMol *pmol, std::ostream &ofs)
bool	fragmentSearch (OBMol *query, OBMol *structure)
bool	fragmentSearch (const std::vector< int > aPositionQuery, const std::vector< int > iA1Query, const std::vector< int > iA2Query, const std::vector< int > bondTypesQuery, const std::vector< int > aPositionStructure, const std::vector< int > iA1Structure, const std::vector< int > iA2Structure, const std::vector< int > bondTypesStructure, int nAtomsQuery, int nBondsQuery, int nAtomsStructure, int nBondsStructure)
void	equivalenceList (OBMol *pmol, std::vector< int > &eqList)
void	equivalenceList (const std::vector< int > aPosition, const std::vector< int > aCharge, const std::vector< int > aRad, const std::vector< int > iA1, const std::vector< int > iA2, const std::vector< int > bondTypes, std::vector< int > &eqList, int nAtoms, int nBonds)
void	addFragment (OBMol *molecule, OBMol *fragment, int molAN, int fragAN, int molBN, int fragBN, bool isAddition)
void	createStereoLists (OBMol *pmol, std::vector< int > &bondStereoList, std::vector< int > &atomStereoList, std::vector< int > &eqList)
std::string	getAtomMCDL (OBMol *pmol, int ntatoms, const std::vector< int > ix, const std::vector< int > aNumber, const std::vector< int > atomStereoList, const std::vector< int > eqList)
std::string	getBondMCDL (OBMol *pmol, int nbStore, int ntatoms, const std::vector< int > ix, const std::vector< int > aNumber, int bonds[MAXBONDS][4], const std::vector< int > bondStereoList, const std::vector< int > eqList)
void	implementAtomStereo (std::vector< int > &iA1, std::vector< int > &iA2, std::vector< int > &stereoBonds, const std::vector< double >rx, const std::vector< double > ry, int acount, int bcount, std::string astereo)
void	implementBondStereo (const std::vector< int > iA1, const std::vector< int > iA2, std::vector< double > &rx, std::vector< double > &ry, int acount, int bcount, std::string bstereo)
int	groupRedraw (OBMol *pmol, int bondN, int atomN, bool atomNInGroup)
int	canonizeMCDL (const std::string atomBlock, std::vector< std::string > &structureList)
bool	parseFormula (const std::string formulaString, std::vector< int > &enumber, int &valency)
void	prepareTest (OBMol *pmol, std::ostream &ofs)
Variables
static const int	MAXBONDS = 300
static const int	MAXFRAGS = 200
static const int	MAXCHARS = 1000
static const int	MAX_DEPTH = 10
static const int	NELEMMAX = 120

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Detailed Description

2D molecule coordinate generation.

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Define Documentation

#define NELEMMCDL   121

Referenced by OpenBabel::hydrogenValency(), OpenBabel::maxValency(), and OpenBabel::parseFormula().