openmolecules.org Forum: Functionality » Stereochemistry of double bonds

Home » DataWarrior » Functionality » Stereochemistry of double bonds (Is it possible to define the stereochemistry of double bonds in substructure searches ?)

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

Stereochemistry of double bonds [message #958]

Wed, 17 June 2020 12:51

luecking70
Messages: 1
Registered: June 2020

Junior Member

Dear all,

is it possible to define the stereochemistry of double bonds in substructure searches, e.g.when filtering results from an HTS ?

Best

Report message to a moderator

Re: Stereochemistry of double bonds [message #962 is a reply to message #958]

Sat, 20 June 2020 12:58

thomas
Messages: 742
Registered: June 2014

Senior Member

in principal this can be done in the substructure editor: with the lasso tool double click a double bond. The bond query feature dialog opens, which lets you select 'Match stereo configuration'. However, it seems that the stereo match is not applied for double bonds, which are part of a small ring (7 or less members). I will look into that...

Thomas

Report message to a moderator

Re: Stereochemistry of double bonds [message #965 is a reply to message #962]

Sun, 21 June 2020 14:17

thomas
Messages: 742
Registered: June 2014

Senior Member

Double bond configuration matching in substructure searches now also works, if the double bond is found as part of a small ring. The current development version includes this change.

Report message to a moderator

Previous Topic:	Feature query - molecular fingerprints and library diversity
Next Topic:	Compound properties

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Feb 02 14:56:10 CET 2026

Total time taken to generate the page: 0.00669 seconds