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- expose the onlyWedgeFlags parameter to SWIG ClearSingleBondDirFlags (#8600)

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- exercise the flag through a unit test

Co-authored-by: ptosco <paolo.tosco@novartis.com>
This commit is contained in:
Paolo Tosco
2025-06-25 09:24:10 +02:00
committed by GitHub
parent 0d9bd15851
commit 42a2874045
3 changed files with 36 additions and 4 deletions
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4
Code/JavaWrappers/ROMol.i
View File

@@ -435,8 +435,8 @@ unsigned int getDefaultPickleProperties();
RDKit::Chirality::pickBondsToWedge(*($self));
};
void ClearSingleBondDirFlags() {
RDKit::ClearSingleBondDirFlags(*($self));
void ClearSingleBondDirFlags(bool onlyWedgeFlags=false) {
RDKit::MolOps::clearSingleBondDirFlags(*($self), onlyWedgeFlags);
};
void reapplyMolBlockWedging() {

4
Code/JavaWrappers/RWMol.i
View File

@@ -168,8 +168,8 @@ void DetectAtomStereoChemistry(const RDKit::Conformer *conf) {
void DetectBondStereoChemistry(const RDKit::Conformer *conf) {
RDKit::DetectBondStereoChemistry(*($self), conf);
}
void ClearSingleBondDirFlags() {
RDKit::ClearSingleBondDirFlags(*($self));
void ClearSingleBondDirFlags(bool onlyWedgeFlags=false) {
RDKit::MolOps::clearSingleBondDirFlags(*($self), onlyWedgeFlags);
};
void reapplyMolBlockWedging() {
RDKit::Chirality::reapplyMolBlockWedging(*($self));

32
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java
View File

@@ -710,6 +710,38 @@ public class Chemv2Tests extends GraphMolTest {
}
}
@Test
public void testClearSingleBondDirFlagsOnlyWedgeFlags() {
RWMol m = null;
RWMol m2 = null;
RWMol m3 = null;
try {
m = RWMol.MolFromSmiles("Cl[C@H](C)/C=C/CC");
m2 = new RWMol(m);
m2.compute2DCoords();
m2.ClearSingleBondDirFlags();
m2.WedgeMolBonds(m2.getConformer());
RDKFuncs.assignStereochemistry(m2, true, true);
assertEquals(m2.MolToSmiles(), "CCC=C[C@@H](C)Cl");
m3 = new RWMol(m);
m3.compute2DCoords();
m3.ClearSingleBondDirFlags(true);
m3.WedgeMolBonds(m3.getConformer());
RDKFuncs.assignStereochemistry(m3, true, true);
assertEquals(m3.MolToSmiles(), "CC/C=C/[C@@H](C)Cl");
} finally {
if (m != null) {
m.delete();
}
if (m2 != null) {
m2.delete();
}
if (m3 != null) {
m3.delete();
}
}
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.Chemv2Tests");
}