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

Detailed Description

2D molecule coordinate generation.


Define Documentation

#define NELEMMCDL   121
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