The code for generating the conformers is as below:
private void generateConformers(OBMol mol) {
OBConformerSearch conformerSearch = new OBConformerSearch();
OBConformerScore score = new OBEnergyConformerScore();
conformerSearch.SetScore(score);
if (!conformerSearch.Setup(mol, nrOfConformers, nrOfChildren,
mutability, convergence)) {
String message = "Generating conformers failed.";
throw new MoleculeInitializationException(message, mol);
}
conformerSearch.Search();
conformerSearch.GetConformers(mol);
}
In the calling code the exception is caught. And I can actually use this
same code (class) above in a more simplified script and it works fine. So
I'm kind of lost...The simpler script does not write any result to a file.
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