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241 | |
-OEChem-07100913442D | |
67 72 0 0 1 0 999 V2000 | |
5.3950 -3.1602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4.9853 -3.8822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5.4045 -4.6006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6.2342 -4.5947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6.6482 -3.8727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6.2284 -3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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public void testItDoesntRequestNextBondWhenMaximumDepthReached() | |
{ | |
walker.setMaximumDepth(2); | |
when(path.size()).thenReturn(2); | |
doStep(); | |
verify(step, never()).nextBond(); | |
} |
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private void doStep() | |
{ | |
walker.step(step, reporter); | |
} |
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public void testItStopsBranchingWhenMaximumDepthReached() | |
{ | |
walker.setMaximumDepth(5); | |
when(path.size()).thenReturn(0, 1, 2, 3, 4, 5); | |
when(step.hasNextBond()).thenReturn(true, true, true, true, true, false); | |
when(step.nextStep(bond)).thenReturn(step); | |
when(step.nextBond()).thenReturn(bond); | |
doStep(); | |
verify(step, times(5)).nextStep(bond); |
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import com.metamolecular.mx.fingerprint.Fingerprinter; | |
import com.metamolecular.mx.fingerprint.PathFingerprinter; | |
import com.metamolecular.mx.io.Molecules; | |
import junit.framework.TestCase; | |
import java.util.BitSet; | |
public class Test extends TestCase | |
{ | |
/** |
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import com.metamolecular.mx.io.daylight.SMILESReader; | |
import com.metamolecular.mx.map.DefaultMapper; | |
import com.metamolecular.mx.map.Mapper; | |
import junit.framework.TestCase; | |
public class Test extends TestCase | |
{ | |
public void testSaturatedSulfurDoesntMatchUnsaturatedSulfur() | |
{ | |
Mapper mapper = new DefaultMapper(SMILESReader.read("S-C=O")); |
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import com.metamolecular.mx.io.daylight.SMILESReader; | |
import com.metamolecular.mx.map.Mapper; | |
import com.metamolecular.mx.map.DefaultMapper; | |
import com.metamolecular.mx.model.Atom; | |
import com.metamolecular.mx.query.Node; | |
import java.util.Map; | |
import junit.framework.TestCase; | |
public class Test extends TestCase |
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import com.metamolecular.mx.model.Molecule; | |
import com.metamolecular.mx.io.Molecules; | |
import com.metamolecular.mx.query.DefaultAtomMatcher; | |
import junit.framework.TestCase; | |
public class Test extends TestCase | |
{ | |
public void testTolueneQuatDoesntMatchNeopentaneQuat() | |
{ | |
Molecule toluene = Molecules.createToluene(); |
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