- 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 <paolo.tosco@novartis.com>
This commit is contained in:
Paolo Tosco
2024-06-21 05:51:18 +02:00
committed by GitHub
parent 50aea5cf62
commit 0edde326ac
3 changed files with 5 additions and 0 deletions

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@@ -32,9 +32,11 @@
*/
%{
#include <GraphMol/FileParsers/FileWriters.h>
#include <GraphMol/FileParsers/MolWriters.h>
%}
%include <GraphMol/FileParsers/FileWriters.h>
%include <GraphMol/FileParsers/MolWriters.h>

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@@ -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);

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@@ -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);