openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » Smiles to Structure

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

Smiles to Structure [message #1006]

Fri, 24 July 2020 08:10

sbembenek18
Messages: 62
Registered: April 2019

Member

I have a Smiles column that I would like to display as the actual structures. So, I created a structure column (one already exists) and attempted to past the smiles column into the structures column but to no avail. I know such a thing is possible one at a time, but I'd like to accomplish this all at once.

Report message to a moderator

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

Fri, 24 July 2020 11:01

nbehrnd
Messages: 240
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 649 times)
Attachment: intermediate.png
(Size: 7.80KB, Downloaded 673 times)
Attachment: result.png
(Size: 5.97KB, Downloaded 604 times)

Report message to a moderator

Re: Smiles to Structure [message #1041 is a reply to message #1009]

Sat, 15 August 2020 11:08

thomas
Messages: 742
Registered: June 2014

Senior Member

Thank you very much for this question. It makes, of course, a lot of sense being able to paste a list of SMILES, IUPAC names, or common names into an existing structure column. I have added this behaviour to the current development version, which is also downloadable from the home page.

Report message to a moderator