Interface InChIStructureProvider

Method Details

• initializeModelForSmiles

  void initializeModelForSmiles()

• setAtom

  InChIStructureProvider setAtom(int i)

• setBond

  InChIStructureProvider setBond(int i)

• setStereo0D

  InChIStructureProvider setStereo0D(int i)

• getNumAtoms

  int getNumAtoms()

• getNumBonds

  int getNumBonds()

• getNumStereo0D

  int getNumStereo0D()

• getElementType

  String getElementType()

• getX

  double getX()

• getY

  double getY()

• getZ

  double getZ()

• getCharge

  int getCharge()

• getImplicitH

  int getImplicitH()

• getIsotopicMass

  int getIsotopicMass()

  from inchi_api.h #define ISOTOPIC_SHIFT_FLAG 10000 add to isotopic mass if isotopic_mass = (isotopic mass - average atomic mass) AT_NUM isotopic_mass; 0 => non-isotopic; isotopic mass or ISOTOPIC_SHIFT_FLAG + mass - (average atomic mass)

  Returns:

  inchi's value of average mass

• getIndexOriginAtom

  int getIndexOriginAtom()

• getIndexTargetAtom

  int getIndexTargetAtom()

• getInchiBondType

  String getInchiBondType()

• getParity

  String getParity()

• getStereoType

  String getStereoType()

• getCenterAtom

  int getCenterAtom()

• getNeighbors

  int[] getNeighbors()