openmolecules.org

 
Home » DataWarrior » Functionality » Chemistry in 3D (tutorials)
Re: Chemistry in 3D [message #1548 is a reply to message #1541] Thu, 17 March 2022 22:34 Go to previous messageGo to previous message
nbehrnd is currently offline  nbehrnd
Messages: 241
Registered: June 2019
Senior Member
Dear Christophe,

do you refer to one of the two videos mirrored on youtube?[1,2]

May you specify if your interest concerning «conformers and 3D chemistry» is about the theory behind the scenes, or the choice of one of the algorithms available? For the later, it would help to know what you want to do once the conformers are in obtained. The force-fields offered by DW strive for affordable results in obtained short delay, they may serve as a starting point for computations at higher level of theory with other programs.

(Inferring from the context set above:) The addition of an empty row will fail if the .dwar in question is about conformers already generated and is a container of these (newly generated) 3D coordinates. At stage where the molecules are «only 2D sketches» like on paper, the addition of rows will work.

The red frame is visual aid. To define e.g., the deletion of rows, the range is defined by the cells with the toggled background color (e.g. from default light to dark); this selection moves independently from the red frame.

Norwid

[1] https://www.youtube.com/watch?v=mQCf9GakQW0
[2] https://www.youtube.com/watch?v=Is2hLqqSFvM

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: How to perform general R group searches in DW
Next Topic: Skelspheres descriptor
Goto Forum:
  

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

Current Time: Tue Jul 28 04:59:29 CEST 2026

Total time taken to generate the page: 0.00636 seconds
openmolecules.org