Package net.sf.jniinchi
Class JniInchiStructure
- java.lang.Object
-
- net.sf.jniinchi.JniInchiStructure
-
- Direct Known Subclasses:
JniInchiInput
,JniInchiOutputStructure
public class JniInchiStructure extends java.lang.Object
-
-
Field Summary
Fields Modifier and Type Field Description private java.util.List<JniInchiAtom>
atomList
List of atoms.private java.util.List<JniInchiBond>
bondList
List of bonds.private java.util.List<JniInchiStereo0D>
stereoList
List of stero parities.
-
Constructor Summary
Constructors Constructor Description JniInchiStructure()
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description JniInchiAtom
addAtom(JniInchiAtom atom)
Adds atom to inchi molecule.void
addAtoms(JniInchiAtom... atoms)
Convenience method to add multiple atoms to molecule.JniInchiBond
addBond(JniInchiBond bond)
Adds bond to inchi molecule.void
addBonds(JniInchiBond... bonds)
Convenience method to add multiple bonds to molecule.JniInchiStereo0D
addStereo0D(JniInchiStereo0D parity)
Adds 0D stereo parity to inchi molecule.JniInchiAtom
getAtom(int i)
Returns atom from structure.(package private) int
getAtomIndex(JniInchiAtom atom)
JniInchiBond
getBond(int i)
Returns bond from structure.int
getNumAtoms()
Returns number of atoms in structure.int
getNumBonds()
Returns number of bonds in structure.int
getNumStereo0D()
Returns number of stereo parities in strucuture.JniInchiStereo0D
getStereo0D(int i)
Returns stereo parity from structure.(package private) int
getStereo0DIndex(JniInchiStereo0D stereo)
void
setStructure(JniInchiStructure structure)
-
-
-
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.
-
-
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:
-
setStructure
public void setStructure(JniInchiStructure structure)
-
getAtomIndex
int getAtomIndex(JniInchiAtom atom)
-
getStereo0DIndex
int getStereo0DIndex(JniInchiStereo0D stereo)
-
-