From f2f8aadc4eb99ae0c294bb233c9af42c3abd9f87 Mon Sep 17 00:00:00 2001 From: Mitch Miller Date: Mon, 20 Jul 2026 21:37:00 -0400 Subject: [PATCH] one additional test --- .../molwitch/cdk/CdkMolSearcherTest.java | 17 ++++++++++++ src/test/resources/mols/4XXR6FT8ZA.mol | 27 +++++++++++++++++++ 2 files changed, 44 insertions(+) create mode 100644 src/test/resources/mols/4XXR6FT8ZA.mol diff --git a/src/test/java/gov/nih/ncats/molwitch/cdk/CdkMolSearcherTest.java b/src/test/java/gov/nih/ncats/molwitch/cdk/CdkMolSearcherTest.java index 16bcf47..a8543d4 100644 --- a/src/test/java/gov/nih/ncats/molwitch/cdk/CdkMolSearcherTest.java +++ b/src/test/java/gov/nih/ncats/molwitch/cdk/CdkMolSearcherTest.java @@ -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 hitMapping = searcher.search(targetChemical); + Assert.assertEquals(5, hitMapping.get().length); + } + } diff --git a/src/test/resources/mols/4XXR6FT8ZA.mol b/src/test/resources/mols/4XXR6FT8ZA.mol new file mode 100644 index 0000000..b8f0e0c --- /dev/null +++ b/src/test/resources/mols/4XXR6FT8ZA.mol @@ -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 \ No newline at end of file