Home » DataWarrior » Functionality » Filter out nasty functions (to design a macro to filter all nasty functions their names should be included )
| Re: Filter out nasty functions [message #1899 is a reply to message #1898] |
Wed, 17 May 2023 17:54   |
juliocoll
Messages: 33
Registered: January 2023
Location: Madrid SPAIN
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dear nbehrnd,
Thank you for your attention and my apologies for the irregularities you mention of my previous comunication. I am trying to improve it here.
I am doing intense DataWarrior Build Evolutionary Library during the last 2-3 months with several different systems and cavities. I manage to make libraries of a few thousand children molecules per every experiment with 3 runs each. However, I also found that 8.8 to 66 % of the children generated were classified as toxic by DW chemical properties depending on the runs, parent, etc.
Therefore I designed macro 1 to save the results in dwar and sdf formats, before and after elimination of the toxic-children molecules automatically (I enclose the 1.dwam file)
I first found out the children with the smiles I sent you with the 2 nasties without being eliminated by macro 1. However, after sending the topic to the forum, I realized that other nasties were also not being eliminated !!!!!.
I reproduced those failures and select some of the toxic rows and other healthy for you from experiments B10 (~3500 rows) and B13 (~5400 raws) in the files selected-15B10... and selected-24B13... Evolutionary_Library.dwar Both of them came from DataWarrior Build Evolutionary Libraries after being "detoxicated" with macro 1.
The particular smiles that I sent you in the previous communication, corresponds to ID879 of the experiment B10. I visually confirmed that it was the same smiles that I sent you before (I hope).
Thank you for your help !
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
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