3D filter for invalid stereoisomers too strong

Hi,


I have a good looking and simple molecule C\C(C)=C1/CC2CCCC1C2


I can generate conformers and among them (R,S) and (S,R) seem ok. I can also generate 4 stereoisomers,


seems also mathematical ok to me. However if I use the


3D clean option (which makes sense because otherwise molecules would have a high strain energy)


Marvin 5.1.3.2 says it can not generate *any* stereoisomer. However one or two at least seem fine.


(source is among others also the C10H16O file.





I also felt that the conformer generation is pretty fast, but seems slower in


the clean 3D invalid structures option during the stereoisomer generation.





Cheers


Tobias

Dear Tobias,





Thank you for the bug report. I was able to reproduce the error using the isomers plugin. We will check this and notify You in this topic.

Quote:

I also felt that the conformer generation is pretty fast, but seems slower in the clean 3D invalid structures option during the stereoisomer generation.

Currently Clean3D is slow on invalid stereo structures. (However some improvement was done recently.) We plan to make it faster in the future.





Regards,


Gabor