Estefania Barreto-Ojeda's repositories
dvc-dd-pipelines
Pydata NYC 2022 DVC in Drug Discovery pipelines talk
Langevin-dynamics
Langevin equation for organelle transport with and w/o molecular motors.
Latex-poster-template
Poster template in Latex. (Or if you wanna go fancy)
cookiecutter-analysis
Cookiecutter repo for MD analysiS -standalone-.
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
ExploratoryDataAnalysis101
Reviewing the basics
fairlearn
A Python package to assess and improve fairness of machine learning models.
Fokker-Planck
Numerical solution of the Fokker-Planck equation in large times using CUDA/C.
gflownet
GFlowNet library specialized for graph & molecular data
Insane
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
matplotlib
matplotlib: plotting with Python
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
mlflow
Open source platform for the machine learning lifecycle
ojeda-e.github.io
Personal GitHub webpage. Reads better with coffee.
old.ojeda-e.github.io
Personal GitHub webpage. Reads better with coffee.
ProDy
A Python Package for Protein Dynamics Analysis
python-aiplatform
A Python SDK for Vertex AI, a fully managed, end-to-end platform for data science and machine learning.
rust-ctor
Module initialization/global constructor functions for Rust
scikit-learn
scikit-learn: machine learning in Python
scipy
SciPy library main repository
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
toothbrush
Molecule Sanitization, Validation and Standardization
torchdrug
A powerful and flexible machine learning platform for drug discovery
UserGuide
User Guide for MDAnalysis (GSoD Project)
WorkshopPrace2021
Materials for the 2021 PRACE Workshop @ SurfSARA