Clean APIs for data cleaning. Python implementation of R package Janitor

Run ruff, isort, pyupgrade, mypy, pylint, flake8, and more on Jupyter Notebooks

cuDF - GPU DataFrame Library

Have UV deal with all your Jupyter deps.

Statistical package in Python based on Pandas

A script to run structural alerts using the RDKit and ChEMBL

Lightweight and extensible compatibility layer between dataframe libraries!

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

An extremely fast Python package and project manager, written in Rust.

A comprehensive macromolecular library

Shortcode to embed proteins and trajectories with Mol*

Converts clipboard content to smiles and much more

Visualize atom and non-atom attributions and SMILES strings

Jupyter widget to interactively view molecular structures and trajectories

A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.

A template for a dockerized Python development environment for VScode

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

scikit-learn classes for molecular vectorization using RDKit

Plausibility checks for generated molecule poses.

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

MLX: An array framework for Apple silicon

A library of extension and helper modules for Python's data analysis and machine learning libraries.

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Cookiecutter template for a Python package.

A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

Auto3D generates low-energy conformers from SMILES/SDF

Better Data Splits for Machine Learning

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.