openmolecules.org

 
Home » DataWarrior » Cheminformatics » Find similars (all information not captured)
Find similars [message #1559] Mon, 21 March 2022 13:36 Go to next message
sansun is currently offline  sansun
Messages: 50
Registered: April 2019
Member
I am trying to find 'similar' molecules in a file. I am selecting another datawarrior file in the dialogue box.
As usual it creates additional coloumns highest similarity and most similar structures. However, in certain cases it is showing similarity value but not the structure and vice versa. See attached snapshot.
I am using the latest official release.

/forum/index.php?t=getfile&id=546&private=0
  • Attachment: Capture.PNG
    (Size: 18.11KB, Downloaded 499 times)

Report message to a moderator

Re: Find similars [message #1561 is a reply to message #1559] Tue, 22 March 2022 12:45 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 233
Registered: June 2019
Senior Member
Dear Sansun,

to ease replication of your observation, consider to complement your post with minimal data e.g., a .dwar file prior and after the critical step. If these are still larger than the limit of 2048 kB, archive them as a .zip.

Norwid

Report message to a moderator

Re: Find similars [message #1573 is a reply to message #1561] Sat, 02 April 2022 16:47 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 731
Registered: June 2014
Senior Member
Dear Sansun,

I checked with thousands of structures and various files, but could not reproduce the effect. Do you use the newest dev version (patch files downloadable from a link in the small print after clicking 'Read and understood...'Wink. As Norvid pinted out, I would be grateful for two very small sample files to reproduce the problem.

Thanks in advance,

Thomas

Report message to a moderator

Re: Find similars [message #1674 is a reply to message #1573] Fri, 15 July 2022 09:34 Go to previous message
sansun is currently offline  sansun
Messages: 50
Registered: April 2019
Member
Hi
Sorry, I couldn't reply earlier.

The problem was solved by exporting the file in SDF format and then opening again in DW.

I don't know how but it got sorted out.

SS

Report message to a moderator

Previous Topic: Developing plugins using SDK2
Next Topic: Find similars using Flexophore
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Sun Jun 01 10:12:09 CEST 2025

Total time taken to generate the page: 0.03338 seconds
openmolecules.org