openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » Lipinski's rule (flag non-compliant molecules)

Show: Today's Messages :: Polls :: Message Navigator

Re: Lipinski's rule [message #977 is a reply to message #975]

Mon, 29 June 2020 09:19

nbehrnd
Messages: 235
Registered: June 2019

Senior Member

Your are right, this may achieved by addition of a new column from the menu Data -> Add
Calculated Values. This equally extends the scope of an earlier question by you, too.[1]

Assuming you already have a table with the Lipinski criteria computed, you may then mark
the entries where simultaneously the molecular weight exceeds 500 g/mol and a number of
HAcceptors is greater than 10 by a test condition of

if(TotalMolweight > 500 && HAcceptors > 10, "reject", "admit")

index.php?t=getfile&id=226&private=0

And indeed, there are drugs which do not meet these screening criteria.

index.php?t=getfile&id=227&private=0

DW's manual describes in detail the syntax to apply here.[2] A minimal example .dwar
file is attached below, too.

[1] http://openmolecules.org/forum/index.php?t=msg&goto=817& amp; amp;#msg_817
[2] http://www.openmolecules.org/help/jep.html

Attachment: conditional-or8.png
(Size: 6.14KB, Downloaded 1318 times)
Attachment: example-or8.png
(Size: 7.52KB, Downloaded 1240 times)
Attachment: test_list.dwar
(Size: 3.96KB, Downloaded 683 times)

[Updated on: Mon, 29 June 2020 09:23]

Report message to a moderator

[Message index]

		Lipinski's rule By: sansun on Mon, 29 June 2020 04:33
		Re: Lipinski's rule By: nbehrnd on Mon, 29 June 2020 09:19
		Re: Lipinski's rule By: sansun on Tue, 30 June 2020 07:58
		Re: Lipinski's rule By: nbehrnd on Wed, 01 July 2020 10:11

Previous Topic:	TFA salts
Next Topic:	Box plots

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Jan 04 02:26:51 CET 2026

Total time taken to generate the page: 1.21380 seconds