openmolecules.org Forum: Functionality » Possible to create substructure SMILES column?

Home » DataWarrior » Functionality » Possible to create substructure SMILES column? (SMILES, sub-structure, automatic, column)

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

Possible to create substructure SMILES column? [message #192]

Thu, 25 August 2016 14:37

jowi
Messages: 2
Registered: August 2016

Junior Member

Hi,

I have a collection of compounds with molecular weights of approx 400 Da, all with SMILES structures.
To visualize the effect of certain structural decorations on my parameter of interest, I would like to use the 2D plot and the structure as a label. However, the plot becomes rather messy with only a few compounds. Therefore, I would like to only use sub-structures in the plot.

If I first filter my compound list on the shared common structure, is there any way to automatically create a new column with SMILES describing the rest of the molecules?

To increase the level of complexity, all my SMILES structures are not written in the same way.

Any input is appreciated.

Thanks,
Jowi

Report message to a moderator

[Message index]

		Possible to create substructure SMILES column? By: jowi on Thu, 25 August 2016 14:37
		Re: Possible to create substructure SMILES column? By: thomas on Sat, 27 August 2016 09:08
		Re: Possible to create substructure SMILES column? By: jowi on Mon, 29 August 2016 08:10

Previous Topic:	compare datatets
Next Topic:	molecular shape index

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Apr 06 19:36:34 CEST 2025

Total time taken to generate the page: 0.04413 seconds