| Re: Count # scaffolds by plate ID [message #1283 is a reply to message #1282] |
Thu, 06 May 2021 14:24   |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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It is possible to use the structures of one .dwar file for a comparison against structures in a second .dwar file. Because I did not identify (yet) how to point from the frequency table generated specifically to the SMILES strings of the Murcko scaffolds of the original file, I wrote a little Python script to address the initial question. The script depends on standard CPython and the RDKit library only. For a small library (say, .le. 3k entries), I perceive the rate of computation as fast enough; of course your mileage may vary when submitting 500k.
The archive, in addition to the script, equally documents a test run with said script.
Norwid
[Updated on: Thu, 06 May 2021 14:25] Report message to a moderator |
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