Home » DataWarrior » Cheminformatics » Lipinski's rule (flag non-compliant molecules)
Lipinski's rule [message #975] Mon, 29 June 2020 04:33 Go to previous message
sansun is currently offline  sansun
Messages: 45
Registered: April 2019
Is there a way to filter/mark compounds that do not comply to 2 or more parameters of the Lipinski's rule of 5 in datawarrior?

Probably it can be done using 'calcualated values'
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