openmolecules.org Forum: Bug Reports » Substructure search and stereochemistry

Home » DataWarrior » Bug Reports » Substructure search and stereochemistry

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

Re: Substructure search and stereochemistry [message #273 is a reply to message #268]

Sat, 27 May 2017 15:46

thomas
Messages: 655
Registered: June 2014

Senior Member

Hi Andrew,

the default for substructure searches with stereo centers is to match all configurations. In order to find one enantiomer only, you need to set the query feature 'match stereo center' for the those stereo centers you intend to match. For that you select the lasso tool in the editor and double click a stereo center. The query feature dialg opens and lets you define query features.

For stereo center matching DataWarrior works as originally suggested by MDL, when they explained their concept of 'Enhanced Stereo Representation': an absolute configuration in the query matches only that configuration. An racemic configuration in the query matches racemic, but also both absolute configurations. That means a less specific query also matches more specific configurations in searched molecules.

Concerning HTTPS: I is since some time on my agenda, but it is a matter of priorities. DataWarrior downloads are already HTTPS, because they use dropbox. For me this was the most important point.

Best wishes, Thomas

Report message to a moderator

[Message index]

		Substructure search and stereochemistry By: Andrew0 on Tue, 09 May 2017 16:42
		Re: Substructure search and stereochemistry By: thomas on Sat, 27 May 2017 15:46
		Re: Substructure search and stereochemistry By: Andrew0 on Wed, 03 January 2018 21:27

Previous Topic:	Incomplete SMILES related to double bonds
Next Topic:	Structure issues from smiles when opening text files

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat May 04 08:15:21 CEST 2024

Total time taken to generate the page: 0.04718 seconds