@Test public void testGetInchiFromEthyne() throws Exception { IAtomContainer ac = new AtomContainer(); IAtom a1 = new Atom("C"); IAtom a2 = new Atom("C"); a1.setImplicitHydrogenCount(1); a2.setImplicitHydrogenCount(1); ac.addAtom(a1); ac.addAtom(a2); ac.addBond(new Bond(a1, a2, IBond.Order.TRIPLE)); Assert.assertEquals(gen.generateInchi(ac).getInChI(), "InChI=1S/C2H2/c1-2/h1-2H"); }
public InChI generateInchi(IAtomContainer atc) throws IOException, CDKException { String workingDir=System.getProperty("user.dir")+ System.getProperty("file.separator"); return generateInchi(atc,workingDir); }
StdInChIGenerator extends StdInChITool { public InChI generateInchi(IAtomContainer atc) throws IOException, CDKException { String workingDir=System.getProperty("user.dir")+ System.getProperty("file.separator"); return generateInchi(atc,workingDir); } }
StdInChIGenerator extends StdInChITool { public InChI generateInchi(IAtomContainer atc) throws IOException, CDKException { String workingDir=System.getProperty("user.dir")+ System.getProperty("file.separator"); return generateInchi(atc,workingDir); }  }
StdInChIGenerator extends StdInChITool { public InChI generateInchi(IAtomContainer atc) throws IOException, CDKException { String workingDir=System.getProperty("user.dir")+ System.getProperty("file.separator"); return generateInchi(atc,workingDir); }  InChI generateInchi(IAtomContainer atc); InChI generateInchi(IAtomContainer atc, String workingDir); boolean isBothWedgeEndsPointToStereoCenter(); void setBothWedgeEndsPointToStereoCenter(
            boolean bothWedgeEndsPointToStereoCenter); boolean isHydrogensNotAdded(); void setHydrogensNotAdded(boolean hydrogensNotAdded); boolean isStereoExcluded(); void setStereoExcluded(boolean stereoExcluded); }
StdInChIGenerator extends StdInChITool { public InChI generateInchi(IAtomContainer atc) throws IOException, CDKException { String workingDir=System.getProperty("user.dir")+ System.getProperty("file.separator"); return generateInchi(atc,workingDir); }  InChI generateInchi(IAtomContainer atc); InChI generateInchi(IAtomContainer atc, String workingDir); boolean isBothWedgeEndsPointToStereoCenter(); void setBothWedgeEndsPointToStereoCenter(
            boolean bothWedgeEndsPointToStereoCenter); boolean isHydrogensNotAdded(); void setHydrogensNotAdded(boolean hydrogensNotAdded); boolean isStereoExcluded(); void setStereoExcluded(boolean stereoExcluded);  }