Uses of Class
net.sf.jniinchi.JniInchiAtom
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Uses of JniInchiAtom in net.sf.jniinchi
Fields in net.sf.jniinchi declared as JniInchiAtom Modifier and Type Field Description private JniInchiAtom
JniInchiBond. atomOrigin
Origin atom in bond.private JniInchiAtom
JniInchiBond. atomTarget
Target atom in bond.private JniInchiAtom
JniInchiStereo0D. centralAtom
Central atom.private JniInchiAtom[]
JniInchiStereo0D. neighbors
Neighbouring atoms.Fields in net.sf.jniinchi with type parameters of type JniInchiAtom Modifier and Type Field Description private java.util.List<JniInchiAtom>
JniInchiStructure. atomList
List of atoms.Methods in net.sf.jniinchi that return JniInchiAtom Modifier and Type Method Description JniInchiAtom
JniInchiStructure. addAtom(JniInchiAtom atom)
Adds atom to inchi molecule.JniInchiAtom
JniInchiStructure. getAtom(int i)
Returns atom from structure.JniInchiAtom
JniInchiStereo0D. getCentralAtom()
Returns central atom of stereo parity.JniInchiAtom
JniInchiStereo0D. getNeighbor(int i)
JniInchiAtom[]
JniInchiStereo0D. getNeighbors()
Returns neighboring atoms of stereo parity.JniInchiAtom
JniInchiBond. getOriginAtom()
Returns atom at bond origin.JniInchiAtom
JniInchiBond. getTargetAtom()
Returns atom at bond target.Methods in net.sf.jniinchi with parameters of type JniInchiAtom Modifier and Type Method Description JniInchiAtom
JniInchiStructure. addAtom(JniInchiAtom atom)
Adds atom to inchi molecule.void
JniInchiStructure. addAtoms(JniInchiAtom... atoms)
Convenience method to add multiple atoms to molecule.static JniInchiStereo0D
JniInchiStereo0D. createNewDoublebondStereo0D(JniInchiAtom at0, JniInchiAtom at1, JniInchiAtom at2, JniInchiAtom at3, INCHI_PARITY parity)
Convenience method for generating 0D stereo parities at stereogenic double bonds.static JniInchiStereo0D
JniInchiStereo0D. createNewTetrahedralStereo0D(JniInchiAtom atC, JniInchiAtom at0, JniInchiAtom at1, JniInchiAtom at2, JniInchiAtom at3, INCHI_PARITY parity)
Convenience method for generating 0D stereo parities at tetrahedral atom centres.(package private) int
JniInchiStructure. getAtomIndex(JniInchiAtom atom)
Constructors in net.sf.jniinchi with parameters of type JniInchiAtom Constructor Description JniInchiBond(JniInchiAtom atO, JniInchiAtom atT, int type, int stereo)
JniInchiBond(JniInchiAtom atO, JniInchiAtom atT, INCHI_BOND_TYPE type)
Create bond.JniInchiBond(JniInchiAtom atO, JniInchiAtom atT, INCHI_BOND_TYPE type, INCHI_BOND_STEREO stereo)
Create bond.JniInchiStereo0D(JniInchiAtom atC, JniInchiAtom at0, JniInchiAtom at1, JniInchiAtom at2, JniInchiAtom at3, int type, int parity)
JniInchiStereo0D(JniInchiAtom atC, JniInchiAtom at0, JniInchiAtom at1, JniInchiAtom at2, JniInchiAtom at3, INCHI_STEREOTYPE type, INCHI_PARITY parity)
Constructor.
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