Skip to content

one additional test #43

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
ChemMitch wants to merge 1 commit into
base: master
Choose a base branch
from
Open

one additional test #43

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
17 changes: 17 additions & 0 deletions src/test/java/gov/nih/ncats/molwitch/cdk/CdkMolSearcherTest.java
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -105,4 +105,21 @@ public void invalidSmartsThrowsOnParse(){
} );
Assert.assertNotNull(result.getMessage());
}

@Test
public void ImidazoleShouldMatch4XXR6FT8ZA() throws Exception {
String imidazoleQuerySmiles = "C1=CN=CN1";

Chemical queryChemical = Chemical.parse(imidazoleQuerySmiles);
CdkMolSearcher searcher = new CdkMolSearcher(queryChemical);

String targetMol = IOUtils.toString(
this.getClass().getResourceAsStream("/mols/4XXR6FT8ZA.mol"),
"UTF-8"
);
Chemical targetChemical = Chemical.parseMol(targetMol);
Optional<int[]> hitMapping = searcher.search(targetChemical);
Assert.assertEquals(5, hitMapping.get().length);
}

}
27 changes: 27 additions & 0 deletions src/test/resources/mols/4XXR6FT8ZA.mol
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
1H-Imidazol-5-ol, 1-methyl-4-nitro-, sodium salt (1:1)
JSDraw212112310252D

11 10 0 0 0 0 0 V2000
24.0488 -6.7345 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.7876 -7.6527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.8842 -5.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9864 -5.0348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
29.5106 -7.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4744 -7.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8248 -6.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8003 -8.8933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9852 -7.6291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3519 -9.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9774 -6.9040 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
M CHG 4 1 1 2 -1 4 -1 11 1
M END
Loading