本文整理汇总了Java中org.openscience.cdk.isomorphism.UniversalIsomorphismTester类的典型用法代码示例。如果您正苦于以下问题：Java UniversalIsomorphismTester类的具体用法？Java UniversalIsomorphismTester怎么用？Java UniversalIsomorphismTester使用的例子？那么, 这里精选的类代码示例或许可以为您提供帮助。
UniversalIsomorphismTester类属于org.openscience.cdk.isomorphism包，在下文中一共展示了UniversalIsomorphismTester类的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Java代码示例。
示例1: isIsomorph
import org.openscience.cdk.isomorphism.UniversalIsomorphismTester; //导入依赖的package包/类
/**
* Checks if the given structures are isomorph.
*
* @param candidate1 the candidate1
* @param candidate2 the candidate2
*
* @return true, if is isomorph
*
* @throws CDKException the CDK exception
*/
public boolean isIsomorph(String candidate1, String candidate2) throws CDKException
{
IAtomContainer cand1 = null;
IAtomContainer cand2 = null;
if(hasAtomContainer)
{
cand1 = this.candidateToStructure.get(candidate1);
cand2 = this.candidateToStructure.get(candidate2);
}
else
{
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
cand1 = sp.parseSmiles(candidatesToSmiles.get(candidate1));
cand2 = sp.parseSmiles(candidatesToSmiles.get(candidate2));
}
return UniversalIsomorphismTester.isIsomorph(cand1, cand2);
}
示例2: perform
import org.openscience.cdk.isomorphism.UniversalIsomorphismTester; //导入依赖的package包/类
/**
*
* @param adduct
* @return
*/
public void perform(Adduct adduct)
{
IMolecule cdkMolecule = adduct.getMolecule();
try
{
List<List<RMap>> bondMappings = UniversalIsomorphismTester.getSubgraphMaps(cdkMolecule,
ReduceDoubleBondAdd2HMod.cDoubleBondC);
int bondIdInMolecule = bondMappings.get(0).get(0).getId1();
IBond bondInMolecule = cdkMolecule.getBond(bondIdInMolecule);
bondInMolecule.setOrder(IBond.Order.SINGLE);
for (int i=0; i<=1; i++)
{
ReduceDoubleBondAdd2HMod.unsetAtomProperties(bondInMolecule.getAtom(i));
}
//Add OH to one end
IAtom atom1 = bondInMolecule.getAtom(0);
IAtom newOxygen = cdkMolecule.getBuilder().newAtom("O");
cdkMolecule.addAtom(newOxygen);
IAtom newHydrogen1 = cdkMolecule.getBuilder().newAtom("H");
cdkMolecule.addAtom(newHydrogen1);
cdkMolecule.addBond(cdkMolecule.getBuilder().newBond(atom1, newOxygen, IBond.Order.SINGLE));
cdkMolecule.addBond(cdkMolecule.getBuilder().newBond(newOxygen, newHydrogen1, IBond.Order.SINGLE));
//Add H to other end
IAtom atom2 = bondInMolecule.getAtom(1);
IAtom newHydrogen2 = cdkMolecule.getBuilder().newAtom("H");
cdkMolecule.addAtom(newHydrogen2);
cdkMolecule.addBond(cdkMolecule.getBuilder().newBond(atom2, newHydrogen2, IBond.Order.SINGLE));
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(cdkMolecule);
adduct.updateFormula();
adduct.getModifications().add(this);
}
catch (CDKException e)
{
ApplicationContext.errorMessage("Reaction failure",e);
}
}