openmolecules.org Forum: Functionality » Viewing 3-D structures from an imported SDF in DW.

Home » DataWarrior » Functionality » Viewing 3-D structures from an imported SDF in DW. (Viewing 3-D structures in DW.)

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

Viewing 3-D structures from an imported SDF in DW. [message #456]

Sun, 27 January 2019 12:23

timritchie
Messages: 15
Registered: February 2015
Location: St Albans, UK

Junior Member

Hello,
I've loaded a SDF into DataWarrior containing several molecules with 3-D conformations superimposed on a common substructure (generated externally in MOE).
I can see the 3-D structure in the panel bottom right, but only when I hover over a structure in the table or structure view. Is it possible to keep the 3-D structure visible in order to rotate it for a selected molecule?
Also I like the 3-D conformer viewer. Is it possible to use this to view the imported conformers but without first running any conformer generation within DW?
Thanks and regards,
Tim.

Report message to a moderator

Re: Viewing 3-D structures from an imported SDF in DW. [message #457 is a reply to message #456]

Sun, 27 January 2019 13:03

timritchie
Messages: 15
Registered: February 2015
Location: St Albans, UK

Junior Member

Hello again,
Just realised that the 3-D molecule stays in the RHS panel only when a molecule is selected in a 2-D or 3-D visualisation...
It would still be nice to be able to overlay them in the Conformer Explorer using the originally imported conformers.
Regards,
Tim.
PS. This is in version 5.0.0 by the way.

Report message to a moderator

Re: Viewing 3-D structures from an imported SDF in DW. [message #467 is a reply to message #457]

Tue, 12 February 2019 18:49

thomas
Messages: 718
Registered: June 2014

Senior Member

Hallo Tim,
thank you for the suggestions. I have some conformer super-positioning functionality on the agenda for this year. Whether it will be part of DataWarrior or part of a new project (fxmolviewer on github) is not yet decided. Possibly it will be both, because the conformer viewer in DataWarrior is based on fxmolviewer.
Best wishes, Thomas

Report message to a moderator

Previous Topic:	Clear category filters
Next Topic:	Calculations on multiple values gives one value?!

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Jan 15 15:50:47 CET 2025

Total time taken to generate the page: 0.02828 seconds