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(result.getStage(), PipelineStage.PARSING_INPUT); assertFalse(result.getStatus() == PipelineStatus.NO_EVENT); assertTrue((result.getStatus() & PipelineStatus.INPUT_ERROR) != 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(result.getStage(), PipelineStage.COMPLETED); assertFalse(result.getStatus() == PipelineStatus.NO_EVENT); assertTrue((result.getStatus() & PipelineStatus.VALIDATION_ERROR) != PipelineStatus.NO_EVENT); assertTrue((result.getStatus() & PipelineStatus.FEATURES_VALIDATION_ERROR) != PipelineStatus.NO_EVENT); result.delete(); pipeline.delete(); } public static void main(String args[]) { org.junit.runner.JUnitCore.main("org.RDKit.MolStandardizeTest"); } }