Skip to content

Cleaning up the tutorial notebook #1

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
hmacdope merged 6 commits into from
Oct 28, 2025
Merged

Cleaning up the tutorial notebook #1

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
6135d8f
Remove unused dependencies
FanwangM Oct 27, 2025
1bd0fa8
Clean up Jupyter notebook
FanwangM Oct 27, 2025
ef7bb7c
Add requirements.txt
FanwangM Oct 27, 2025
a0255ea
Add more junks to .gitignore
FanwangM Oct 27, 2025
75d559d
Update environment.yaml
hmacdope Oct 28, 2025
20800b0
Removing requirements.txt as untested.
hmacdope Oct 28, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
21 changes: 20 additions & 1 deletion .gitignore
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,2 +1,21 @@
# ignore notebook checkpoints
*.ipynb_checkpoints/
*.ipynb_checkpoints/
submission.csv
__pycache__/
*.pyc
.vscode/

# environments
.env
.venv
env/
venv/
ENV/

# editor junk
.ropeproject
.idea/
.spyderproject
.spyproject
# Mac .DS_Store
.DS_Store
5 changes: 3 additions & 2 deletions environment.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,8 @@ dependencies:
- jupyterlab
- numpy
- lightgbm
- tqdm
- fsspec
- huggingface_hub
- datasets
- pip:
- git+https://github.com/PatWalters/useful_rdkit_utils.git@master
- git+https://github.com/PatWalters/useful_rdkit_utils.git@master
1,016 changes: 605 additions & 411 deletions expansion_tutorial.ipynb
View file
Open in desktop

Large diffs are not rendered by default.