openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » Smiles to Structure

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

Re: Smiles to Structure [message #1009 is a reply to message #1006]

Fri, 24 July 2020 11:01

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

Let's say you have a text column with the SMILES strings for which you want to see as the 2D structures. With Chemistry -> Add Structure From Name, a new menu will be shown to you where you specify the column DW shall access for this processing. As intended, this then will consider all of the entries at once with the generation of an additional column.

Norwid

Attachment: example.dwar
(Size: 1.67KB, Downloaded 426 times)
Attachment: intermediate.png
(Size: 7.80KB, Downloaded 416 times)
Attachment: result.png
(Size: 5.97KB, Downloaded 361 times)

Report message to a moderator

[Message index]

		Smiles to Structure By: sbembenek18 on Fri, 24 July 2020 08:10
		Re: Smiles to Structure By: nbehrnd on Fri, 24 July 2020 11:01
		Re: Smiles to Structure By: thomas on Sat, 15 August 2020 11:08
		Re: Smiles to Structure By: sbembenek18 on Mon, 17 August 2020 22:25
		Re: Smiles to Structure By: sbembenek18 on Mon, 17 August 2020 22:28

Previous Topic:	Averaging Values in three columns
Next Topic:	Cutting and Pasting Between Two DW Projects

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Apr 04 20:45:23 CEST 2025

Total time taken to generate the page: 0.04503 seconds