openmolecules.org Forum: Functionality » Rendering structures from SMILES

Home » DataWarrior » Functionality » Rendering structures from SMILES (SMILES)

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

Re: Rendering structures from SMILES [message #267 is a reply to message #264]

Mon, 01 May 2017 07:25

jwfeng
Messages: 4
Registered: March 2017

Junior Member

Hi Thomas,

Thanks for the different options. I will convert my SD file into a tab separated file where the first column stores SMILES string of the SD structure. The remaining columns will store SD fields.

I like to store SMILES strings in SD tag where those SMILES could be substructures, near neighbors, or molecular match pairs.

JW

JW Feng

Report message to a moderator

[Message index]

		Rendering structures from SMILES By: jwfeng on Wed, 05 April 2017 19:28
		Re: Rendering structures from SMILES By: thomas on Wed, 05 April 2017 21:13
		Re: Rendering structures from SMILES By: jwfeng on Mon, 01 May 2017 07:25

Previous Topic:	Extensibility
Next Topic:	LLE column doesn't update with new compound data

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Apr 05 03:36:43 CEST 2025

Total time taken to generate the page: 0.00603 seconds