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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 Relationship (QSPR) models.
An extremely fast Python package installer and resolver, 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, execute as a script, deploy as an app, and version with git.
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.
A game theoretic approach to explain the output of any machine learning model.
A tutorial for setting a new machine with core data science tools
Simple yet flexible natural sorting in Python.
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.