From 664390963b7344f7d24145979ba309ab1a3f0cb3 Mon Sep 17 00:00:00 2001 From: John Mayfield Date: Fri, 17 Dec 2021 16:40:54 +0000 Subject: [PATCH] This is the most questionable change but believe to be a bug in InChI 1.03. Using JNI INCHI setting the chiral flag = on or off we get "rA:9n..." without it we get ""rA:9...". In JNA INCHI we always get "rA:9n..." - this molecule is not chiral so it seems odd that the setting would change anything. Since this is only a change in AuxInfo this is acceptable. --- .../cdk/graph/invariant/InChINumbersToolsTest.java | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/storage/inchi/src/test/java/org/openscience/cdk/graph/invariant/InChINumbersToolsTest.java b/storage/inchi/src/test/java/org/openscience/cdk/graph/invariant/InChINumbersToolsTest.java index 5a1401da8dd..52d2329ea15 100644 --- a/storage/inchi/src/test/java/org/openscience/cdk/graph/invariant/InChINumbersToolsTest.java +++ b/storage/inchi/src/test/java/org/openscience/cdk/graph/invariant/InChINumbersToolsTest.java @@ -103,9 +103,9 @@ public void testGlycine_uSmiles() throws Exception { public void fixedH() throws Exception { SmilesParser parser = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer atomContainer = parser.parseSmiles("N1C=NC2=CC=CC=C12"); - String auxInfo = InChINumbersTools.auxInfo(atomContainer, INCHI_OPTION.FixedH, INCHI_OPTION.ChiralFlagON); + String auxInfo = InChINumbersTools.auxInfo(atomContainer, INCHI_OPTION.FixedH); String expected = "AuxInfo=1/1/" + "N:6,7,5,8,2,4,9,3,1/" + "E:(1,2)(3,4)(6,7)(8,9)/" + "F:7,6,8,5,2,9,4,1,3/" - + "rA:9NCNCCCCCC/" + "rB:s1;d2;s3;d4;s5;d6;s7;s1s4d8;/" + "rC:;;;;;;;;;"; + + "rA:9nNCNCCCCCC/" + "rB:s1;d2;s3;d4;s5;d6;s7;s1s4d8;/" + "rC:;;;;;;;;;"; assertThat(auxInfo, is(expected)); }