| Re: name vs score 2D plot [message #1867 is a reply to message #1864] |
Tue, 07 March 2023 15:52   |
nbehrnd
Messages: 211
Registered: June 2019
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Senior Member |
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Hi sublimeuser,
is it possible for you to share a typical, yet not confidential .sdf presenting the problems to you? I speculate perhaps the problem correlates with the syntax in the input file.
In an instance of Linux Debian 12/bookworm with openbabel (vesion 3.1.1) I created two .sdf files where the «compound name» is the standard InChI key
``` shell
$ obabel -:"O" -:"CCOCC" -:"c1ccncc1" -h --gen3d --append "inchikey" -O testV2000.sdf
$ obabel -:"O" -:"CCOCC" -:"c1ccncc1" -h --gen3d --append "inchikey" -x3000 -O testV3000.sdf
```
This is to cover both the elder V2000 format, as well as the contemporary V3000 one DW prefers on file I/O as .sdf. The reading from the CLI was in pattern of
``` shell
$ datawarrior ./testV3000.sdf &
```
run without noticeable difficulty, nor the adjust the header "compound name" by "InChI key" - there was a prompt (automatic) update in the 2D and 3D plot on abscissa and ordinate.
The four tests run DataWarrior 5.5.0 in said Debian, either the one provided by a pristine installation with the installer fetched by 2022-05-18 (i.e., the state by 2021-04-03), or by subsequent application of the update fetched today (2023-03-07) about the state reached by 2024-02-24.
With regards,
Norwid
[Updated on: Tue, 07 March 2023 15:53] Report message to a moderator |
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