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moliety2

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1.06 MB

1 contributor

History: 57 commits

tonigi's picture

comment

3a66f46 10 months ago

data
comment 10 months ago
old
import old files 11 months ago
.gitattributes
1.52 kB

merge hf 11 months ago
.gitignore
19 Bytes

Another rotatable definition 11 months ago
.gitmodules
105 Bytes

now a submodule 10 months ago
README.md
1.18 kB

feat: update SDK version to 5.19.0 and enhance README with protonation mode details 10 months ago
app.py
14.6 kB

fixup 10 months ago
file_helpers.py
1.69 kB

fixup 10 months ago
requirements.txt
25 Bytes

reqs 11 months ago
rotatable_bonds.py
2.85 kB

ruff 10 months ago
utils.py
3.02 kB

feat: add detailed docstrings for rotatable bond functions and utility methods 11 months ago