Save LibraryMCS results

User 6a70db05fb

14-09-2011 14:33:17

Dear experts,


I am sorry if I am missing something obvious, but I am trying to find a way to save the results of clustering. 
I clustered and sdf file, and now I have several clusters. I want to be able to save each cluster as individual sdf file (or at least to have a list of compound IDs for each cluster, which I can copy/paste as a text). For example if I have a cluster with 30 compounds, I need to save only those 30 as  sdf-file.


I would appreciate any suggestions very much.


Thanks.


Andrei

ChemAxon efa1591b5a

15-09-2011 12:41:41

Hi Andrei,


Did you try File -> Save? 


Miklos

User 6a70db05fb

15-09-2011 12:52:17

Hi Miklos,


First of all thank you for your answer. Second of all I expected the answers like yours.


I also expected that it should be as easy as File->Save, but it is not (at least not in my version of LibraryMCS).


If I go to File->Save As (I do not have File->Save there anyway), I have a window with a number of choices:


All nodes; Input structures only; Selection; Selection with input structures.


 


For me it looks quite obviuos that if I select "selection" and click OK, a file produced should contain only selected structures. Unfortunately, whatever selected there I have the file with entire set of all my structures (does not metter how many compounds  were selected).


Is it something wrong with my version of LibraryMCS? I downloaded it in August, and I use it under Mac.


Thanks,


Andrei 

ChemAxon efa1591b5a

07-10-2011 12:28:29

Hi Andrei,


Apologies for not responding sooner.


I admit that this feature failes working properly, selection flag is ignored by the save procedure.


I'm afraid that the saved SDF does not contain any information about the selected status of the nodes thus postprocessing of the file is not working either.


We will fix this bug but it is not scheduled for the coming releases.


I apologise for all inconvenience this bug caused.


 


Regards


Miklos

User 6a70db05fb

07-10-2011 12:41:31

Hi Miklos,


Thank you so much for your message. What a relief to know that I am not a complete idiot... 


It would be nice to have this bug fixed someday though.


Sincerely,


Andrei

User 421219f4d4

21-11-2011 09:05:45

I guess this issue is not yet sorted out... When is it expected to be sorted.?

ChemAxon efa1591b5a

21-11-2011 10:04:12

Hi,


I'm afraid that this issue has not yet been scheduled.


Regards


Miklos

User 667d04623f

16-12-2011 12:02:22

Even I am very interested to see a solution for this. Please let us know by posting here whenever the issue is fixed


 


Thank you

User 667d04623f

16-12-2011 12:02:39

Even I am very interested to see a solution for this. Please let us know by posting here whenever the issue is fixed


 


Thank you

User 5bcd1b2f66

16-12-2011 20:07:44

I am sorry to say that the issue was not fixed. I try to live without it.


Thank you.

User 294be77dfa

26-01-2012 14:44:21

The LibMCS is not yet able to save selected clusters :( nor able to track the molecules names from the sdf inputs (https://www.chemaxon.com/forum/ftopic8475.html class="postbody">).


 


Is there a roadmap/workaround for these two missing features?


 


Best regards,


 


Tru

ChemAxon efa1591b5a

31-01-2012 11:41:05

Hi Tru,


I regret to say that there is no known workaround for either the save or the name propagation problem. At present there is no immediate plan to fix this issue.


Regards


Miklos