Request to make evaluate more flexible

User 37c69cc8fe

31-08-2012 07:45:26

In evaluate, it would be nice to be able to ignore errors (-g) when extracting matches (-x). The manual clearly states that other export options will be ignored when using -x, so this is not an error, but it would be nice if this were possible.

In my specific case, I have a large SD file with a few meaningless molecules (just the element 'X'). Both molconvert and cxcalc can skip over the garbage neatly. Evaluate will complain but the -g option will allow it to continue. Since I really want to extract hits, I had to pre-filter the large SD file to remove offending structures.

ChemAxon e08c317633

31-08-2012 10:30:09

Could you attach some meaningless molecules in SD file?

User 37c69cc8fe

13-09-2012 11:05:43

Zsolt wrote:

Could you attach some meaningless molecules in SD file?

The attached file has a few good structures, one empty (which poses no problem) and one problem molecule which kills "evaluate" without the g option to skip errors. As mentioned, the g option currently isn't compatible with the x option for filtering.

Thanks for looking into this, though it technically isn't a bug.

ChemAxon afdac7b783

26-09-2012 13:57:44

Dear Wesley,

We have fixed the -x / -g option related behavior of evaluate (it was a bug), and the correction will be available in version 5.11.1.

Best regards,