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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.

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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.

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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: 745
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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