ramanspectrumpredictor_qm9
Predict Raman spectra of organic molecules with our ML pipeline using RDKit descriptors and a QM9-style dataset. 🌟🔍 Explore the project on GitHub!
Science Score: 26.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic links in README
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○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (2.2%) to scientific vocabulary
Keywords
chemoinformatics
machine-learning
materials-informatics
molecular-modeling
qm9
raman-spectroscopy
rdkit
spectral-prediction-model
streamlit
xgboost
Last synced: 6 months ago
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JSON representation
Repository
Predict Raman spectra of organic molecules with our ML pipeline using RDKit descriptors and a QM9-style dataset. 🌟🔍 Explore the project on GitHub!
Basic Info
- Host: GitHub
- Owner: Kiks26-08
- License: other
- Language: Python
- Default Branch: main
- Size: 21.5 KB
Statistics
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 1
Topics
chemoinformatics
machine-learning
materials-informatics
molecular-modeling
qm9
raman-spectroscopy
rdkit
spectral-prediction-model
streamlit
xgboost
Created 7 months ago
· Last pushed 7 months ago
Metadata Files
Readme
License
Citation
Zenodo
Owner
- Login: Kiks26-08
- Kind: user
- Repositories: 1
- Profile: https://github.com/Kiks26-08
GitHub Events
Total
- Release event: 1
- Push event: 29
- Create event: 3
Last Year
- Release event: 1
- Push event: 29
- Create event: 3
Dependencies
environment.yml
pypi
requirements.txt
pypi
- joblib *
- matplotlib *
- numpy *
- pandas *
- pytest *
- rdkit *
- scikit-learn *
- seaborn *
- streamlit *
- xgboost *