openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » name vs score 2D plot

Show: Today's Messages :: Polls :: Message Navigator

Re: name vs score 2D plot [message #1871 is a reply to message #1870]

Wed, 08 March 2023 21:32

nbehrnd
Messages: 241
Registered: June 2019

Senior Member

Hi sublimeuser,

a set of 300k indeed might a bit large (for DW). In such a case I recommend to have a look into AWK. Though initially written for text processing, this «Swiss pocket knive» understands some mathematics you can use to filter by thresholds. Based on the assumption your raw data file is organized as two-column ASCII like `test_tsv.txt` with docking score in the second column, it can be used e.g.

+ to report only the data with an entry in the second column higher than 0.2:

``` shell
$ awk '{if ($2 > 0.2) print}' test_tsv.txt
```

+ to report only the data where the second column's entries are in the in the interval between 0.2 and 0.8:

``` shell
$ awk '{if ($2 > 0.2 && $2 < 0.8) print}' test_tsv.txt
```

which you can redirect into a permanent record either by overwriting the old content (`>`), or by append (`>>`). In case of access to an installation of Linux, you can combine this with a line count (`wc -l`) you either can run on the newly written record

``` shell
$ awk '{if ($2 > 0.2 && $2 < 0.8) print}' test_tsv.txt > records.txt && wc -l records.txt
2 records.txt
```

or pipe

``` shell
$ awk '{if ($2 > 0.2 && $2 < 0.8) print}' test_tsv.txt | wc -l
2
```

Though this equally removes the headers, the newly written (filtered) record files should be less resource hungry and hence accessible to DW (Edit -> Paste Special -> Paste Without a Header Row).

With regards,

Norwid

Report message to a moderator

[Message index]

		name vs score 2D plot By: sublimeuser on Mon, 06 March 2023 08:36
		Re: name vs score 2D plot By: nbehrnd on Mon, 06 March 2023 09:57
		Re: name vs score 2D plot By: sublimeuser on Mon, 06 March 2023 15:16
		Re: name vs score 2D plot By: nbehrnd on Mon, 06 March 2023 20:10
		Re: name vs score 2D plot By: sublimeuser on Mon, 06 March 2023 22:14
		Re: name vs score 2D plot By: nbehrnd on Tue, 07 March 2023 15:52
		Re: name vs score 2D plot By: sublimeuser on Wed, 08 March 2023 11:47
		Re: name vs score 2D plot By: nbehrnd on Wed, 08 March 2023 14:36
		Re: name vs score 2D plot By: sublimeuser on Wed, 08 March 2023 15:55
		Re: name vs score 2D plot By: nbehrnd on Wed, 08 March 2023 21:32
		Re: name vs score 2D plot By: thomas on Sat, 18 March 2023 17:55

Previous Topic:	HBD/HBA
Next Topic:	Opening .CSV file

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Jul 25 20:11:44 CEST 2026

Total time taken to generate the page: 0.00593 seconds