From 0edde326acb9343009ea08806faa5460db692201 Mon Sep 17 00:00:00 2001 From: Paolo Tosco Date: Fri, 21 Jun 2024 05:51:18 +0200 Subject: [PATCH] - Restore mol writing functions in the RDKFuncs module (#7544) - Add a couple of tests to avoid similar regressions in the future Co-authored-by: ptosco --- Code/JavaWrappers/MolWriters.i | 2 ++ .../gmwrapper/src-test/org/RDKit/BasicMoleculeTests.java | 2 ++ Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java | 1 + 3 files changed, 5 insertions(+) diff --git a/Code/JavaWrappers/MolWriters.i b/Code/JavaWrappers/MolWriters.i index 430eb5759..71c34e861 100644 --- a/Code/JavaWrappers/MolWriters.i +++ b/Code/JavaWrappers/MolWriters.i @@ -32,9 +32,11 @@ */ %{ +#include #include %} +%include %include diff --git a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/BasicMoleculeTests.java b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/BasicMoleculeTests.java index e585ad7f9..f51751b7a 100644 --- a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/BasicMoleculeTests.java +++ b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/BasicMoleculeTests.java @@ -49,6 +49,8 @@ public class BasicMoleculeTests extends GraphMolTest { @Test public void testSmilesWrite() { String smi = mol1.MolToSmiles(); assertEquals(smi,smi,"c1ccccc1"); + String smiRDKFuncs = RDKFuncs.MolToSmiles(mol1); + assertEquals(smiRDKFuncs,smiRDKFuncs,smi); } @Test public void testAtoms() { assertEquals( mol1.getAtomWithIdx(0).getAtomicNum(),6); diff --git a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java index 6bf3a6c67..d254bc188 100644 --- a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java +++ b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java @@ -152,6 +152,7 @@ public class Chemv2Tests extends GraphMolTest { // System.out.print(template.MolToMolBlock()); // System.out.print(m.MolToMolBlock()); + assertEquals(template.MolToMolBlock(), RDKFuncs.MolToMolBlock(template)); Conformer c1 = template.getConformer(); Conformer c2 = m.getConformer(); assertEquals(c1.getAtomPos(0).getX(), c2.getAtomPos(6).getX(), defaultDoubleTol);