openmolecules.org Forum: Functionality » Enumeration of Libraries

Home » DataWarrior » Functionality » Enumeration of Libraries (More than fragments to be combined and enumerated)

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

Enumeration of Libraries [message #1495]

Fri, 04 February 2022 16:16

frytz
Messages: 1
Registered: February 2022

Junior Member

I am trying to enumerate a library of compounds. A+B+C.

A+C are predefined while B should be more flexible in length and atomic constitution.

I am using U, Np as indicators to show where the molecules should be joined.

I am not able to define U-X-Y-Np (B) in a flexible manner to join A+C in many different ways. Shocked

How can I draw fragment B in a way that it will accept many different structures and features?

Thank you for your help.

Attachment: Screenshot 2022-02-04 161317.png
(Size: 13.09KB, Downloaded 442 times)

Report message to a moderator

[Message index]

		Enumeration of Libraries By: frytz on Fri, 04 February 2022 16:16
		Re: Enumeration of Libraries By: thomas on Thu, 10 February 2022 11:04

Previous Topic:	Auto create and disable range filter when null values found
Next Topic:	Became enamine database a sub-set of chemspace?

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Tue Dec 02 16:06:53 CET 2025

Total time taken to generate the page: 0.20411 seconds