Endless loop on some input files for computing Chirality

I have attached an example MOL file which causes Marvin to go into an endless loop when you try to compute the chirality. In some cases it eventually leads to an Out of Memory error. While I realize the file is not chemically correct, I believe Marvin should at least exit gracefully on bad input, as opposed to the present behaviour. Simply aborting the calculation, perhaps with an error message, would be much preferred to receiving a fatal error. Hopefully you are able to fix this, thanks!





I have a second file which produces similar results if you'd like to test with that one as well.





Howard

Thank you for the bug report.


We try to fix it soon.


By the way this molecule cannot exist.


The part of the molecule where the Carbon atoms forms 6 membered fullgraph ring is very implausible.


Chirality calculation is not preperad for too unrealistic structures.

As I said, I know the structure is wrong, but endless loops are bad. When you are processing a large batch of structures from questionable sources, you are bound to come across some incorrect molecules. Of course there is no 'right answer' for this molecule, but perhaps a quick valency check or something like that on the carbons could avoid trying to compute on an incorrect molecule like this.





Anyways thanks for the response and hope you can fix it

The bug is fixed.


The new marvin release will contain the fix.





All the best


Andras