| Re: Filter out nasty functions [message #1922 is a reply to message #1897] |
Fri, 09 June 2023 07:58   |
juliocoll
Messages: 27
Registered: January 2023
Location: Madrid SPAIN
|
Junior Member |
|
|
dear Thomas,
THANK YOU fo your last proposal!
Unfortunately, it has failed in a couple of files with ~6000 rows.
Norwid proposal, filtering those rows previously labeled to be skip, works beautifully (see my last 111.darm version).
Still the problem of automatically label the numerous EL files remains.
I handled about 200 dwar and sdf files from EL with thousands of non-toxic children each. The actual file labeling as "Evolutionary-library.dwar" is unsufficient. The manual labeling is prone to errors.
If possible I suggested to automatically use the number of rows that EL shows in its Tables (visible and total). I am using that manually. It resulted almost unique given the variations from experiment to experiment. I failed to incorporate any variable to the *ask* command on the filtering macros.
you can check what I mean by looking into my last publication which makes extensive use of EL for generating diverse libraries:
https://chemrxiv.org/engage/chemrxiv/article-details/6479b8c fbe16ad5c57577cce
Can you help me?
sincerely
julio
Julio Coll
Profesor de Investigación. Emérito
Dpt.Biotecnología
CSIC-centro Nacional INIA, Madrid, SPAIN
Dr. Biologia Univ.Comp(UCM). Madrid, Spain
PHD. Biology Mass.Inst,Technol (MIT). Massachusetts, USA
orcid: 0000-0001-8496-3493
|
|
|
|
Search
Help
Members
Register
Login
Home
