@TestClass(value="org.openscience.cdk.smsd.filters.ChemicalFiltersTest") public class ChemicalFilters extends Object
Constructor and Description |
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ChemicalFilters(List<Map<Integer,Integer>> allMCS,
List<Map<IAtom,IAtom>> allAtomMCS,
Map<Integer,Integer> firstSolution,
Map<IAtom,IAtom> firstAtomMCS,
IAtomContainer sourceMol,
IAtomContainer targetMol)
This class has all the three chemical filters supported by the SMSD.
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Modifier and Type | Method and Description |
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static int |
convertBondOrder(IBond bond)
Get bond order value as
int value. |
static int |
convertBondStereo(IBond bond)
Get stereo value as integer
|
static IBond.Order |
convertOrder(double srcOrder)
Get bond order value as
IBond.Order . |
static IBond.Stereo |
convertStereo(int stereoValue)
Get stereo value as Stereo enum
|
List<Double> |
getSortedEnergy()
Return sorted energy in ascending order.
|
List<Integer> |
getSortedFragment()
Return sorted fragment in ascending order of the size.
|
List<Double> |
getStereoMatches()
Return Stereo matches in descending order.
|
void |
sortResultsByEnergies()
Sort MCS solution by bond breaking energy.
|
void |
sortResultsByFragments()
Sort solution by ascending order of the fragment count.
|
void |
sortResultsByStereoAndBondMatch()
Sort MCS solution by stereo and bond type matches.
|
@TestMethod(value="ChemicalFiltersTest") public ChemicalFilters(List<Map<Integer,Integer>> allMCS, List<Map<IAtom,IAtom>> allAtomMCS, Map<Integer,Integer> firstSolution, Map<IAtom,IAtom> firstAtomMCS, IAtomContainer sourceMol, IAtomContainer targetMol)
allMCS
- allAtomMCS
- firstSolution
- firstAtomMCS
- sourceMol
- targetMol
- @TestMethod(value="testSortResultsByStereoAndBondMatch") public void sortResultsByStereoAndBondMatch() throws CDKException
CDKException
@TestMethod(value="testSortResultsByFragments") public void sortResultsByFragments()
@TestMethod(value="testSortResultsByEnergies") public void sortResultsByEnergies() throws CDKException
CDKException
@TestMethod(value="testGetSortedEnergy") public List<Double> getSortedEnergy()
@TestMethod(value="testGetSortedFragment") public List<Integer> getSortedFragment()
@TestMethod(value="testGetStereoMatches") public List<Double> getStereoMatches()
public static IBond.Order convertOrder(double srcOrder)
IBond.Order
.srcOrder
- numerical bond orderpublic static int convertBondOrder(IBond bond)
int
value.bond
- The IBond
for which the order is returned.public static int convertBondStereo(IBond bond)
bond
- public static IBond.Stereo convertStereo(int stereoValue)
stereoValue
-