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GitHub / samgoldman97 / ms-pred
Predicting tandem mass spectra from molecules
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/samgoldman97%2Fms-pred
Stars: 31
Forks: 9
Open Issues: 3
License: mit
Language: Jupyter Notebook
Repo Size: 13.6 MB
Dependencies:
23
Created: over 1 year ago
Updated: 5 months ago
Last pushed: 5 months ago
Last synced: 5 months ago
Files
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Readme
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Dependencies
requirements.txt
pypi
- CairoSVG *
- hyperopt *
- ipdb *
- pathos *
- ray *
- scikit-learn *
- setuptools ==59.5.0
pyproject.toml
pypi
setup.py
pypi
environment.yml
conda
- cython
- dgl 0.8.*
- einops
- ipykernel 6.0.*
- matplotlib 3.4.*
- nb_conda_kernels 2.3.*
- pip 21.2.*
- pygraphviz 1.7.*
- python 3.8.*
- python-graphviz 0.17.*
- pytorch 1.9.*
- pytorch-lightning 1.4.*
- pytorch-scatter
- ray-tune
- rdkit 2021.03.*
- seaborn 0.11.*