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rapodaca / gist:144912
Created July 10, 2009 23:41
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
@rapodaca
rapodaca / gist:137972
Created June 30, 2009 03:27
public void testItDoesntRequestNextBondWhenMaximumDepthReached()
{
walker.setMaximumDepth(2);
when(path.size()).thenReturn(2);
doStep();
verify(step, never()).nextBond();
}
@rapodaca
rapodaca / gist:137681
Created June 29, 2009 16:21
private void doStep()
{
walker.step(step, reporter);
}
@rapodaca
rapodaca / gist:137679
Created June 29, 2009 16:18
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);
@rapodaca
rapodaca / gist:135647
Created June 25, 2009 02:12
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
{
/**
@rapodaca
rapodaca / gist:134527
Created June 23, 2009 13:30
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"));
@rapodaca
rapodaca / gist:134045
Created June 22, 2009 16:02
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
@rapodaca
rapodaca / gist:130536
Created June 16, 2009 04:54
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();