Class JniInchiStructure

    • Field Detail

      • atomList

        private java.util.List<JniInchiAtom> atomList
        List of atoms.
      • bondList

        private java.util.List<JniInchiBond> bondList
        List of bonds.
      • stereoList

        private java.util.List<JniInchiStereo0D> stereoList
        List of stero parities.
    • Constructor Detail

      • JniInchiStructure

        public JniInchiStructure()
    • Method Detail

      • 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: