openmolecules.org Forum: Functionality » Set Bond Properties for Combinatorial Library

Home » DataWarrior » Functionality » Set Bond Properties for Combinatorial Library

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

Re: Set Bond Properties for Combinatorial Library [message #1329 is a reply to message #1316]

Mon, 28 June 2021 21:52

thomas
Messages: 661
Registered: June 2014

Senior Member

Hi sn,

it seems that you can just remove the bridge bond from generic product to avoid creating cyclic products.

I also have updated the development version to skip bridge bonds of generic products.
Thus, your virtual reactions should work after updating as they are.

Thomas

Report message to a moderator

[Message index]

		Set Bond Properties for Combinatorial Library By: sn on Mon, 21 June 2021 15:45
		Re: Set Bond Properties for Combinatorial Library By: thomas on Mon, 28 June 2021 21:52

Previous Topic:	Doubly Substituted Reactants for Combinatorial Library
Next Topic:	Methods to select diverse compounds using non-binary descriptors?

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed May 15 08:59:26 CEST 2024

Total time taken to generate the page: 0.05801 seconds