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package org.RDKit;
import static org.junit.Assert.*;
import java.io.File;
import org.junit.*;
/**
* JUnit tests for MolStandardize wrappers.
*/
public class MolStandardizeTest extends GraphMolTest {
@Test
public void testStandardize1() {
assertEquals("fail", RDKFuncs.standardizeSmiles("[Na]OC(=O)c1ccccc1"),"O=C([O-])c1ccccc1.[Na+]");
}
@Test
public void testPipelineBadInput() {
Pipeline pipeline = new Pipeline();
PipelineResult result = pipeline.run(
"\n" +
" sldfj;ldskfj sldkjfsd;lkf\n" +
"M V30 BEGIN CTAB"
);
assertEquals(PipelineStage.swigToEnum((int)result.getStage()), PipelineStage.PARSING_INPUT);
assertFalse(result.getStatus() == PipelineStatus.NO_EVENT);
assertTrue(PipelineStatus.swigToEnum(result.getStatus().swigValue() & PipelineStatus.INPUT_ERROR.swigValue()) != PipelineStatus.NO_EVENT);
result.delete();
pipeline.delete();
}
@Test
public void testPipelineUnsupportedFeatures() {
Pipeline pipeline = new Pipeline();
PipelineResult result = pipeline.run(
"\n" +
" Mrv2311 01162413552D \n" +
"\n" +
" 0 0 0 0 0 999 V3000\n" +
"M V30 BEGIN CTAB\n" +
"M V30 COUNTS 2 1 0 0 0\n" +
"M V30 BEGIN ATOM\n" +
"M V30 1 R# -17.3747 6.9367 0 0 RGROUPS=(1 0)\n" +
"M V30 2 C -18.7083 6.1667 0 0\n" +
"M V30 END ATOM\n" +
"M V30 BEGIN BOND\n" +
"M V30 1 1 2 1\n" +
"M V30 END BOND\n" +
"M V30 END CTAB\n" +
"M END"
);
assertEquals(PipelineStage.swigToEnum((int)result.getStage()), PipelineStage.COMPLETED);
assertFalse(result.getStatus() == PipelineStatus.NO_EVENT);
assertTrue(PipelineStatus.swigToEnum(result.getStatus().swigValue() & PipelineStatus.VALIDATION_ERROR.swigValue()) != PipelineStatus.NO_EVENT);
assertTrue(PipelineStatus.swigToEnum(result.getStatus().swigValue() & PipelineStatus.FEATURES_VALIDATION_ERROR.swigValue()) != PipelineStatus.NO_EVENT);
result.delete();
pipeline.delete();
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.MolStandardizeTest");
}
}
|
