Navigation Menu

Skip to content

Commit

Permalink
Resolving regressions in tautomer.
Browse files Browse the repository at this point in the history
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  • Loading branch information
johnmay authored and egonw committed Sep 29, 2013
1 parent 96794e1 commit 6a01f6a
Show file tree
Hide file tree
Showing 2 changed files with 5 additions and 1 deletion.
2 changes: 2 additions & 0 deletions src/META-INF/test-tautomer.libdepends
@@ -1,4 +1,6 @@
vecmath*.jar
jgrapht-0.6.0.jar
jniinchi-0.7.jar
beam-core-0.2-SNAPSHOT.jar
beam-func-0.2-SNAPSHOT.jar

Expand Up @@ -63,7 +63,9 @@ public InChITautomerGeneratorTest() throws CDKException {

private List<IAtomContainer> unitTestWithInchiProvided(String smiles, String inchi, int tautCountExpected)
throws Exception {
List<IAtomContainer> tautomers = tautomerGenerator.getTautomers(smilesParser.parseSmiles(smiles), inchi);
IAtomContainer container = smilesParser.parseSmiles(smiles);
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(container);
List<IAtomContainer> tautomers = tautomerGenerator.getTautomers(container, inchi);
Assert.assertEquals(tautCountExpected, tautomers.size());
return tautomers;
}
Expand Down

0 comments on commit 6a01f6a

Please sign in to comment.