Class JniInchiStructure

java.lang.Object
net.sf.jniinchi.JniInchiStructure
Direct Known Subclasses:
JniInchiInput, JniInchiOutputStructure

public class JniInchiStructure extends Object
  • Field Details

  • Constructor Details

    • JniInchiStructure

      public JniInchiStructure()
  • Method Details

    • getNumAtoms

      public int getNumAtoms()
      Returns number of atoms in structure.
    • getNumBonds

      public int getNumBonds()
      Returns number of bonds in structure.
    • getNumStereo0D

      public int getNumStereo0D()
      Returns number of stereo parities in strucuture.
    • addAtom

      public JniInchiAtom addAtom(JniInchiAtom atom)
      Adds atom to inchi molecule.
      Parameters:
      atom - Atom to add
      Returns:
      Added atom
    • addAtoms

      public void addAtoms(JniInchiAtom... atoms)
      Convenience method to add multiple atoms to molecule.
      Parameters:
      atoms -
    • addBond

      public JniInchiBond addBond(JniInchiBond bond)
      Adds bond to inchi molecule.
      Parameters:
      bond - Bond to add
      Returns:
      Added bond
    • addBonds

      public void addBonds(JniInchiBond... bonds)
      Convenience method to add multiple bonds to molecule.
      Parameters:
      bonds -
    • addStereo0D

      public JniInchiStereo0D addStereo0D(JniInchiStereo0D parity)
      Adds 0D stereo parity to inchi molecule.
      Parameters:
      parity - Parity to add
      Returns:
      Added parity
    • getAtom

      public JniInchiAtom getAtom(int i)
      Returns atom from structure.
      Parameters:
      i - Index of atom to return.
      Returns:
    • getBond

      public JniInchiBond getBond(int i)
      Returns bond from structure.
      Parameters:
      i - Index of bond to return.
      Returns:
    • getStereo0D

      public JniInchiStereo0D getStereo0D(int i)
      Returns stereo parity from structure.
      Parameters:
      i - Index of stereo parity to return.
      Returns:
    • setStructure

      public void setStructure(JniInchiStructure structure)
    • getAtomIndex

      int getAtomIndex(JniInchiAtom atom)
    • getStereo0DIndex

      int getStereo0DIndex(JniInchiStereo0D stereo)