Technical Support Forum Index
Technical Support Forum
Access ChemAxon scientists and developers here. For registration and login issues contact website support.

Support Ticket System is replacing forum

This forum was converted into a searchable archive. You cannot add posts here any more. For support please use our new Ticket System.

Create your first ticket
Request to make evaluate more flexible
To watch this topic for replies  Register (enables digests) or give email address:
This topic is locked: you cannot edit posts or make replies.
Display posts from previous:   
    View previous topic :: View next topic    
Author Message
Wesley

Joined: 20 Oct 2009
Posts: 12

View user's profile

Back to top
Link to postPosted: Fri Aug 31, 2012 8:45 amPost subject: Request to make evaluate more flexible Reply with quote

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.

Zsolt
ChemAxon personnel
Joined: 11 Jan 2006
Posts: 1163

View user's profile

Back to top
Link to postPosted: Fri Aug 31, 2012 11:30 amPost subject: Reply with quote

Could you attach some meaningless molecules in SD file?

Wesley

Joined: 20 Oct 2009
Posts: 12

View user's profile

Back to top
Link to postPosted: Thu Sep 13, 2012 12:05 pmPost subject: Reply with quote

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.

Viktoria
ChemAxon personnel
Joined: 27 Dec 2010
Posts: 135

View user's profile

Back to top
Link to postPosted: Wed Sep 26, 2012 2:57 pmPost subject: Reply with quote

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,

Viktoria

This topic is locked: you cannot edit posts or make replies.
Page 1 of 1


To watch this topic for replies   Register (enables digests) or give email address  
Jump to:  
You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot vote in polls in this forum
You cannot attach files in this forum
You cannot download files in this forum