openmolecules.org

 
Home » DataWarrior » Functionality » Set Bond Properties for Combinatorial Library
Set Bond Properties for Combinatorial Library [message #1316] Mon, 21 June 2021 15:45 Go to next message
sn is currently offline  sn
Messages: 4
Registered: June 2021
Junior Member
Hi everyone,

I draw virtual reactions which have bond properties(setting the atom bridge), so that I could use a variety of reactants.

/forum/index.php?t=getfile&id=378&private=0

But the bond in reactant transforms to another bond in the product automatically.
ex: "linear chain" to "cyclic chain"

What I would like to do would be to then keep the bond properties between the reactant and product.

Is there any way to do this that would keep the bond properties in the virtual reaction?

Warm Regards,
sn
  • Attachment: a1.png
    (Size: 8.72KB, Downloaded 421 times)

Report message to a moderator

Re: Set Bond Properties for Combinatorial Library [message #1329 is a reply to message #1316] Mon, 28 June 2021 21:52 Go to previous message
thomas is currently offline  thomas
Messages: 728
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

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

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Thu Apr 03 21:40:16 CEST 2025

Total time taken to generate the page: 0.04291 seconds
openmolecules.org