openmolecules.org

 
Home » DataWarrior » Functionality » Stereochemistry of double bonds (Is it possible to define the stereochemistry of double bonds in substructure searches ?)
Stereochemistry of double bonds [message #958] Wed, 17 June 2020 12:51 Go to next message
luecking70 is currently offline  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
Re: Stereochemistry of double bonds [message #962 is a reply to message #958] Sat, 20 June 2020 12:58 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 327
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
Re: Stereochemistry of double bonds [message #965 is a reply to message #962] Sun, 21 June 2020 14:17 Go to previous message
thomas is currently offline  thomas
Messages: 327
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.
Previous Topic: Feature query - molecular fingerprints and library diversity
Next Topic: Molecule style & color
Goto Forum:
  


Current Time: Thu Jul 09 16:58:29 CEST 2020

Total time taken to generate the page: 0.00426 seconds