openmolecules.org

 
Home » DataWarrior » Functionality » Reaction enumeration with aromaticity
Reaction enumeration with aromaticity [message #1305] Tue, 01 June 2021 18:19 Go to previous message
mattiafelice.palermo is currently offline  mattiafelice.palermo
Messages: 3
Registered: June 2021
Junior Member
Hello everyone,

I'm trying to create a reaction where a quinone-containing molecule (non aromatic) is reduced to hydroquinone (aromatic).

The input reaction I wrote is:
/forum/index.php?t=getfile&id=327&private=0

In the input reaction, the carbon bonds of the product rings and "sidegrop" are automatically converted to delocalized by Datawarrior.

These are the reactants:
/forum/index.php?t=getfile&id=326&private=0

When I try to run the reaction, Datawarrior outputs a list of empty products:

/forum/index.php?t=getfile&id=325&private=0

I am probably doing some very basic mistake, but I cannot figure out what I'm doing wrong... Can anybody point out what should I do to obtain the list of products?

Thank you very much for your help and let me know if you need any additional information!

Mattia
  • Attachment: products.png
    (Size: 14.70KB, Downloaded 780 times)
  • Attachment: reactants.png
    (Size: 4.20KB, Downloaded 840 times)
  • Attachment: reaction.png
    (Size: 11.94KB, Downloaded 888 times)

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Previous Topic: freeze columns, free sorting of rows
Next Topic: Combinatorial Library Enumeration
Goto Forum:
  

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

Current Time: Sun Dec 07 09:09:54 CET 2025

Total time taken to generate the page: 0.91485 seconds
openmolecules.org