Lists (9)
Stars
Clean APIs for data cleaning. Python implementation of R package Janitor
Run ruff, isort, pyupgrade, mypy, pylint, flake8, and more on Jupyter Notebooks
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.
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.
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
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.