openmolecules.org Forum: Bug Reports

Home » DataWarrior » Bug Reports » Stereo issue? (Conversion from Smiles to MOL: missing stereo center)

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

Re: Stereo issue? [message #66 is a reply to message #65]

Thu, 18 June 2015 20:50

thomas
Messages: 732
Registered: June 2014

Senior Member

Hi Bruno,

I am sorry for answering so late. My intention is to answer within 24 hours after being aware of a question. If you don't get a quick answer, you may assume, that I simply didn't see your question (as in this case). Then please send me an e-mail...

I checked your source code, which seem perfectly correct. With the current SmilesParser it also works fine. The problem is
that Smiles were not used at Actelion and therefore I didn't notice that the stereo recognition was not working well.
Recently, we published a paper and a website with structure search on all Wikipedia structures. Since this requires parsing
the Smiles strings from the Wikipedia database, I enhanced the SmilesParser and fixed lots of stereochemistry related and other
issues. You can find the up-to-date version on GitHub in the OpenChemLib project. It will also arrive as part of the
source code of the upcoming new DataWarrior release in hopefully early June.

Thomas

Report message to a moderator

[Message index]

		Stereo issue? By: bruno.b on Mon, 01 June 2015 01:49
		Re: Stereo issue? By: thomas on Thu, 18 June 2015 20:50
		Re: Stereo issue? By: bruno.b on Thu, 05 November 2015 10:23
		Re: Stereo issue? By: thomas on Tue, 10 November 2015 15:54

Previous Topic:	copy/paste from ChemBioDraw 14 to latest DW causes crash
Next Topic:	Macros

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Aug 20 13:35:12 CEST 2025

Total time taken to generate the page: 0.06149 seconds