#155 InChI parsing support

None
closed
cdk.io (23)
5
2016-08-10
2009-12-07
No

All layers preferably, including the aux layer.

Discussion

  • Egon Willighagen

    • status: open --> closed
    • Group: -->
     
  • Egon Willighagen

    You can use the InChIToStructure class:

    import org.openscience.cdk.interfaces.*;
    import org.openscience.cdk.*;
    import org.openscience.cdk.inchi.*;
    import org.openscience.cdk.smiles.*;
    import net.sf.jniinchi.INCHI_RET;
    
    InChIToStructure parser = new InChIToStructure(
      "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H",
      DefaultChemObjectBuilder.getInstance()
    );
    IAtomContainer container = parser.getAtomContainer();
    

    See http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/inchi/InChIToStructure.html

     

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