Hi All,
I'm try to write ringSets to a SD-file.
Strangly enough I can write them to a molfile using MDLWriter but when I
write them to a SD-file using the SDFWriter I'm getting this error:
Only supported is writing of ChemFile, MoleculeSet, AtomContainer and
Molecule objects.
I'm using this code:
MDLWriter mwrings = new MDLWriter(new FileWriter(this.outputDir +
\\allRings.sdf"));
List <IRingSet> rings = gf.getRingFragments();
for (int i =0;i<rings.size();i++){
IAtomContainer ringw =
RingPartitioner.convertToAtomContainer(rings.get(i));
mwrings.write(ringw);
}
Is this a BUG or am I doing something wrong here?
Thanks,
Peter
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