Package org.jmol.inchi
Class InChIJNI
- java.lang.Object
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- org.jmol.inchi.InChIJNI
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Constructor Summary
Constructors Constructor Description InChIJNI()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description java.lang.String
getInchi(Viewer vwr, javajs.util.BS atoms, java.lang.String molData, java.lang.String options)
private static net.sf.jniinchi.INCHI_BOND_TYPE
getOrder(int order)
private java.lang.String
getStructure(net.sf.jniinchi.JniInchiStructure mol)
private static net.sf.jniinchi.JniInchiStructure
newJniInchiStructure(Viewer vwr, java.lang.String molData)
Jmol addition to create a JniInchiStructure from MOL data.private static net.sf.jniinchi.JniInchiStructure
newJniInchiStructure(Viewer vwr, javajs.util.BS bsAtoms)
Jmol addition to create a JniInchiStructure from Jmol atoms.private static java.lang.String
toString(net.sf.jniinchi.JniInchiStructure mol)
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Method Detail
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getInchi
public java.lang.String getInchi(Viewer vwr, javajs.util.BS atoms, java.lang.String molData, java.lang.String options)
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getStructure
private java.lang.String getStructure(net.sf.jniinchi.JniInchiStructure mol)
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newJniInchiStructure
private static net.sf.jniinchi.JniInchiStructure newJniInchiStructure(Viewer vwr, javajs.util.BS bsAtoms)
Jmol addition to create a JniInchiStructure from Jmol atoms. Currently only supports single, double, aromatic_single and aromatic_double.- Parameters:
vwr
-bsAtoms
-- Returns:
- a structure for JniInput
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newJniInchiStructure
private static net.sf.jniinchi.JniInchiStructure newJniInchiStructure(Viewer vwr, java.lang.String molData)
Jmol addition to create a JniInchiStructure from MOL data. Currently only supports single, double, aromatic_single and aromatic_double.- Parameters:
vwr
-molData
-- Returns:
- a structure for JniInput
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getOrder
private static net.sf.jniinchi.INCHI_BOND_TYPE getOrder(int order)
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toString
private static java.lang.String toString(net.sf.jniinchi.JniInchiStructure mol)
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