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3D coordinates lost during "Paste Special>Paste with header row" [message #810]

Tue, 10 March 2020 16:20

zhentg
Messages: 25
Registered: March 2020

Junior Member

Aim: I want to save a subset into a new SDF file with 3D coordinates

Here is my workflow:
1. Load an SDF containing molecules with 3D coordinate.
2. Select some rows, then "Paste Special>Paste With Header Row", and a new DataWarrior file is created

In the new DataWarrior window, 3D coordinates is missing.

Please check the attached screenshot and example DataWarrior file.

Thanks.

Attachment: 图片1.png
(Size: 290.27KB, Downloaded 333 times)
Attachment: cHex.dwar
(Size: 3.09KB, Downloaded 290 times)

Datawarrior is a good tool

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Re: 3D coordinates lost during "Paste Special>Paste with header row" [message #812 is a reply to message #810]

Tue, 10 March 2020 22:55

thomas
Messages: 655
Registered: June 2014

Senior Member

For creating a subset it is easier to use "File->New From->Selected Rows" after selecting some rows.
This replicates all other settings, e.g. filters and views.

Of course, ideally copy/paste should also recreate 3D-coordinates. As described in my other answer,
copy and 'paste into table' now support structures/reactions and coordinates, but paste from the main
menu doesn't do that yet. It will come...

Thank you for pointing this out and the example file.

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Re: 3D coordinates lost during "Paste Special>Paste with header row" [message #813 is a reply to message #812]

Wed, 11 March 2020 02:05

zhentg
Messages: 25
Registered: March 2020

Junior Member

Thanks a lot for your reply.

"File->New From->Selected Rows" works great! And it really solved my problem.

And looking forward to the "Paste special" enhancement coming!

Datawarrior is a good tool

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