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Allow the sources of conformer generation failures to be retrieved (#5960)

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* support tracking where the conformer generation code fails

* less verbose  output

* tests now pass

* fix a stupid typo

* fix SWIG wrappers

* changes in response to review
This commit is contained in:
Greg Landrum
2023-01-24 18:09:15 +01:00
committed by GitHub
parent 29c84984e9
commit 1dc268bf4a
7 changed files with 267 additions and 30 deletions
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4
Code/JavaWrappers/DistGeom.i
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@@ -141,7 +141,7 @@
basinThresh);
}
static int EmbedMolecule(RDKit::ROMol &mol,const RDKit::DGeomHelpers::EmbedParameters &params) {
static int EmbedMolecule(RDKit::ROMol &mol,RDKit::DGeomHelpers::EmbedParameters &params) {
return RDKit::DGeomHelpers::EmbedMolecule(mol,params);
}
@@ -179,7 +179,7 @@
}
static RDKit::INT_VECT EmbedMultipleConfs(RDKit::ROMol &mol,
unsigned int numConfs,
const RDKit::DGeomHelpers::EmbedParameters &params) {
RDKit::DGeomHelpers::EmbedParameters &params) {
return RDKit::DGeomHelpers::EmbedMultipleConfs(mol, numConfs, params);
}