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Discngine / fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
MIT License
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Reformat Info Text Output into Json Format #110

Open Spill-Tea opened 11 months ago

Spill-Tea commented 11 months ago

Is your feature request related to a problem? Please describe.

The Output summary (the "_info.txt") of pockets identified by fpocket has inconsistent delimiters.

Describe the solution you'd like

Converting this into a json format could be much easier to use programmatically. Something like a list of dictionary records: [ {"Pocket": 1, "Score": 0.426, "Druggability Score": 0.827}, {"Pocket": 2, "Score": 0.293, "Druggability Score": 0.226}, ]

Describe alternatives you've considered Could be an independent output, instead of replacing the text file altogether.

pschmidtke commented 8 months ago

yep agreed. However, you also can run it using the -d flag which will return a csv output to stdout which you can easily parse & has less memory footprint & no disk writing. Might be already enough for most integrations.