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java.lang.Object net.sf.jniinchi.JniInchiStructure
public class JniInchiStructure
Constructor Summary | |
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JniInchiStructure()
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Method Summary | |
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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. |
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. |
void |
setStructure(JniInchiStructure structure)
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Methods inherited from class java.lang.Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public JniInchiStructure()
Method Detail |
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public int getNumAtoms()
public int getNumBonds()
public int getNumStereo0D()
public JniInchiAtom addAtom(JniInchiAtom atom)
atom
- Atom to add
public void addAtoms(JniInchiAtom... atoms)
atoms
- public JniInchiBond addBond(JniInchiBond bond)
bond
- Bond to add
public void addBonds(JniInchiBond... bonds)
bonds
- public JniInchiStereo0D addStereo0D(JniInchiStereo0D parity)
parity
- Parity to add
public JniInchiAtom getAtom(int i)
i
- Index of atom to return.
public JniInchiBond getBond(int i)
i
- Index of bond to return.
public JniInchiStereo0D getStereo0D(int i)
i
- Index of stereo parity to return.
public void setStructure(JniInchiStructure structure)
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