2024-07-15
PAMREIN's daily Open Notebook (COMMONS Lab)
Todo - Check Github
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Meetings
Daily report (What did I learn?)
Future perspective
Today I checked the script for cleaning. It was not worth to do it. Maybe I also did a mistake in the script.
original reaction rows: 1_209_846_743 original compound rows: 1_066_531_079 cleaned reaction rows: 1_209_846_743 (not one removed line) cleaned compound rows: 1_014_766_986 (95% of original compounds)
original files ---reactions--- amount of files: 45 total size (byte): 134_415_376_995
average size (byte): 2_987_008_378
---compounds--- amount of files: 45 total size (byte): 57_967_518_441
average size (byte): 1_288_167_076
cleaned files ---reactions--- amount of files: 45 total size (byte): 135_488_568_545
average size (byte): 3_010_857_079
---compounds--- amount of files: 45 total size (byte): 55_868_259_143
average size (byte): 1_241_516_870
Also I looked at the reactions to see, if some rules appears more often than others. Witout separating multiple rules, I got this results: ┌───────────────────────────────────────────────────────┬───────────┬────────────┐ │ Reaction rules ┆ count ┆ frequency │ │ --- ┆ --- ┆ --- │ │ str ┆ u32 ┆ f64 │ ╞═══════════════════════════════════════════════════════╪═══════════╪════════════╡ │ rule0822 ┆ 187090387 ┆ 0.15464 │ │ rule0028 ┆ 125538598 ┆ 0.103764 │ │ rule0126 ┆ 68651569 ┆ 0.056744 │ │ rule0918 ┆ 34774787 ┆ 0.028743 │ │ rule0264 ┆ 28080779 ┆ 0.02321 │ │ … ┆ … ┆ … │ │ rule0124;rule0006;rule0604;rule0029;rule0001;rule1088 ┆ 1 ┆ 8.2655e-10 │
https://smarts.plus/ we can analyse the reaction, which appears most often: rule0822 Any;WATER ([#6:1]-[#6:2].[#6:3]-[#6:4]).[#8:5]>>([#6:1].[#6:2]-[#6:3].[#6:4]-[#8:5]) Any
from: 2938937046 to: 2955526557