openmolecules.org

 
Home » DataWarrior » Functionality » question about 'analyse similarity/activity cliffs' function (question about 'analyse similarity/activity cliffs' function)
Re: question about 'analyse similarity/activity cliffs' function [message #595 is a reply to message #588] Tue, 09 July 2019 14:12 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 732
Registered: June 2014
Senior Member
Hi Avril,
the easiest way would be to use a structure filter: right mouse click on a molecule marker of the view, then select 'New Structure Filter From -> this structure'. Then you may adjust the similarity slider in the filter and see the similar molecules in the Table view. To avoid always creating new filters, you may within a view do a right mouse click and 'Copy->Structure as->2D-Structure' and in an existing structure filter double-click the structure and use 'paste' in the editor.

You may also sort the Table/Structure view by a right mouse click on a structure, then 'Sort by->XXX-similarity to this molecule.

Tip: If you calculate the SkeletonSpheres descriptor from your chemical structures with 'Chemistry->From Chemical Structure->Calculate Descriptor->SkelSpheres', you may use this for all chemical similarity functionality, which usually gives better results than the FragFp descriptor.

Hope this helps, Thomas

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: New feature request: Merging files with duplicate keys
Next Topic: Creat macro file and run, but cant open the created dwar file
Goto Forum:
  

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

Current Time: Wed Jul 30 06:23:14 CEST 2025

Total time taken to generate the page: 0.13723 seconds
openmolecules.org