Hi, Thank you for the fix. I confirm it is working in the reported case.
On Sun, May 6, 2012 at 4:19 AM, Geoff Hutchison <ge...@geoffhutchison.net> wrote: > We've done a *lot* of testing of the gen3d code, so I was quite surprised to > get this bug report. But no code is bullet-proof, so we're happy to take more > bug reports. I attached an SDF which contains few typical cases when the current algorithm fails to reproduce the definit stereo chemistry configuration of the input. The SDF contains input 2D structures and two SDF fields (INPUT_INCHI, OUTPUT_INCHI) for each. The INPUT_INCHI is a standard inchi of the sdf entry while the OUTPUT_INCHI is the standard inchi of 3D structure generated from the given sdf entry. Hopefully you can reproduce the errors. I used the revision svn 4749. -- Ferenc
ob_3d_err.sdf
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