https://github.com/atomicarchitects/bond-predictor
A simple bond predictor for 3D geometries
Science Score: 13.0%
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○Scientific vocabulary similarity
Low similarity (1.7%) to scientific vocabulary
Last synced: 10 months ago
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Repository
A simple bond predictor for 3D geometries
Basic Info
- Host: GitHub
- Owner: atomicarchitects
- Language: Jupyter Notebook
- Default Branch: main
- Size: 0 Bytes
Statistics
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
- Releases: 0
Created over 1 year ago
· Last pushed over 1 year ago
Metadata Files
Readme
README.md
A Simple Bond Predictor
Tired of lookup tables?
bash
pip install git+https://github.com/atomicarchitects/bond-predictor.git
Then, run against a single molecule:
bash
predict-bonds benzene.xyz -o benzene.sdf
Or, against a directory of molecules:
bash
predict-bonds molecules-xyz/ -o molecules-sdf --extension sdf
Owner
- Name: The Atomic Architects
- Login: atomicarchitects
- Kind: organization
- Location: United States of America
- Website: https://atomicarchitects.github.io/
- Twitter: AtomArchitects
- Repositories: 2
- Profile: https://github.com/atomicarchitects
Research Group of Prof. Tess Smidt
GitHub Events
Total
- Push event: 5
- Create event: 3
Last Year
- Push event: 5
- Create event: 3
Dependencies
pyproject.toml
pypi
requirements-dev.in
pypi
- e3nn * development
- e3tools * development
- ipykernel * development
- lovelyplots * development
- matplotlib * development
- ruff * development
- seaborn * development
- tqdm * development
requirements.in
pypi
- numpy *
- rdkit *
- setuptools *
- torch *