openmolecules.org Forum: Functionality » Reaction enumeration with aromaticity

Home » DataWarrior » Functionality » Reaction enumeration with aromaticity

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

Re: Reaction enumeration with aromaticity [message #1307 is a reply to message #1306]

Wed, 02 June 2021 23:22

mattiafelice.palermo is currently offline

mattiafelice.palermo
Messages: 3
Registered: June 2021

Junior Member

Hi Thomas,

thank you so much for your prompt fix and for the in-depth explanation. I apologize for the late reply, today in Italy it's national holiday!

I have updated to the development version and tried the equivalent reaction you have shown in the picture (double bond+aromatic flag), and it works as expected Smile

Unfortunately, trying to do the same with the delocalized bond version still outputs an empty product. Perhaps I'm doing something wrong? I am attaching the rxn file in case it can be of use. Let me know if I can provide any additional information to reproduce the error.

Anyways, even though for me it is more intuitive to work with the delocalized representation, of course the double bond + aromatic flag will definitely do!

Thank you very much for your help and for the wonderful free software!!

Mattia

Attachment: QUI_ox-red_002.rxn
(Size: 1.74KB, Downloaded 277 times)

Report message to a moderator

[Message index]

		Reaction enumeration with aromaticity By: mattiafelice.palermo on Tue, 01 June 2021 18:19
		Re: Reaction enumeration with aromaticity By: thomas on Wed, 02 June 2021 00:38
		Re: Reaction enumeration with aromaticity By: mattiafelice.palermo on Wed, 02 June 2021 23:22

Previous Topic:	freeze columns, free sorting of rows
Next Topic:	Combinatorial Library Enumeration

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Nov 23 09:57:49 CET 2024

Total time taken to generate the page: 0.03767 seconds