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tonigi
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moliety2

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500 kB

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1 contributor

History: 75 commits

tonigi's picture

Highlight Uni-pKa focused atom

621b1e1 about 1 month ago

data
Add Uni-pKa ionizable site mode about 1 month ago
moliety2
Highlight Uni-pKa focused atom about 1 month ago
tests
Highlight Uni-pKa focused atom about 1 month ago
.gitignore

25 Bytes
Refactor molecular feature app about 2 months ago
.gitmodules

101 Bytes
Add SMARTS-RX moiety mode about 2 months ago
README.md

2.71 kB
Add Uni-pKa ionizable site mode about 1 month ago
app.py

176 Bytes
Improve Moliety Gradio UI about 2 months ago
file_helpers.py

277 Bytes
Refactor molecular feature app about 2 months ago
pyproject.toml

279 Bytes
Refactor molecular feature app about 2 months ago
requirements.txt

183 Bytes
Refactor molecular feature app about 2 months ago
rotatable_bonds.py

684 Bytes
Refactor molecular feature app about 2 months ago
utils.py

938 Bytes
auto-update, also upgrade deps about 2 months ago
uv.lock

190 kB
auto-update, also upgrade deps about 2 months ago