@Test public void testGetInchiEandZ12Dichloroethene2D() throws Exception { IAtomContainer acE = new AtomContainer(); IAtom a1E = new Atom("C", new Point2d(2.866, -0.250)); IAtom a2E = new Atom("C", new Point2d(3.732, 0.250)); IAtom a3E = new Atom("Cl", new Point2d(2.000, 2.500)); IAtom a4E = new Atom("Cl", new Point2d(4.598, -0.250)); a1E.setImplicitHydrogenCount(1); a2E.setImplicitHydrogenCount(1); acE.addAtom(a1E); acE.addAtom(a2E); acE.addAtom(a3E); acE.addAtom(a4E); acE.addBond(new Bond(a1E, a2E, IBond.Order.DOUBLE)); acE.addBond(new Bond(a1E, a3E, IBond.Order.SINGLE)); acE.addBond(new Bond(a2E, a4E, IBond.Order.SINGLE)); Assert.assertEquals(gen.generateInchi(acE).getInChI(), "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+"); IAtomContainer acZ = new AtomContainer(); IAtom a1Z = new Atom("C", new Point2d(2.866, -0.440)); IAtom a2Z = new Atom("C", new Point2d(3.732, 0.060)); IAtom a3Z = new Atom("Cl", new Point2d(2.000, 0.060)); IAtom a4Z = new Atom("Cl", new Point2d(3.732, 1.060)); a1Z.setImplicitHydrogenCount(1); a2Z.setImplicitHydrogenCount(1); acZ.addAtom(a1Z); acZ.addAtom(a2Z); acZ.addAtom(a3Z); acZ.addAtom(a4Z); acZ.addBond(new Bond(a1Z, a2Z, IBond.Order.DOUBLE)); acZ.addBond(new Bond(a1Z, a3Z, IBond.Order.SINGLE)); acZ.addBond(new Bond(a2Z, a4Z, IBond.Order.SINGLE)); Assert.assertEquals(gen.generateInchi(acZ).getInChI(), "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-"); }
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);  }