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From: Paul E. <pau...@un...> - 2013-02-09 17:29:41
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Taking this smiles as input: O[C@H]1[C@@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1 I tried to generate some conformers using this line: obabel input.smi -O conformers.sdf --gen3D --conformer --nconf 4 This gives me a file with only one 3D structure, which is actually the one obtained from the gen3d option. For some reason no conformers are generated. I also tried the FF derived searches at no success. However, I know there are 4 stable conformers: 2 with respect to the orientation of the dihydroxyphenyl ring and 2 resulting from axial/equatorial ring flip. The latter probably won't be found by obabel, but the first 2 should. Can someone point me to what's going wrong here?! Thanks, Paul |