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Viewing 3-D structures from an imported SDF in DW. [message #456] Sun, 27 January 2019 12:23 Go to next message
timritchie is currently offline  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.
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 Go to previous messageGo to next message
timritchie is currently offline  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.
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 Go to previous message
thomas is currently offline  thomas
Messages: 715
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
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