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moliety2

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moliety2 / data

268 kB

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1 contributor

History: 7 commits

tonigi's picture

Add Uni-pKa ionizable site mode

7e0618b about 1 month ago

uni-pka
Add Uni-pKa ionizable site mode about 1 month ago
SMARTS_InteLigand.txt

39.2 kB
move to data dir over 1 year ago
convert_daylight_html_smarts_page.py

4.47 kB
comment over 1 year ago
parse.txt

578 Bytes
add parser for pseudo-html to extract SMARTS rules into a DataFrame over 1 year ago
smarts_examples.ff.txt

55.3 kB
add parser for pseudo-html to extract SMARTS rules into a DataFrame over 1 year ago
smarts_examples.html

51.3 kB
move to data dir over 1 year ago
smarts_examples.txt

48 kB
move to data dir over 1 year ago
smarts_examples_parsed.csv

62 kB
introduce the full daylight expl list over 1 year ago