molfeat - the hub for all your molecular featurizers

Structure-informed machine learning for kinase modeling

An experiment in using Arthor (arthor.docking.org) by NextMove and filtering the results with Fragmenstein

DeepMol: A Machine and Deep Learning Framework for Computational Chemistry

A Python toolkit for subcellular analysis of spatial transcriptomics data

Subpocket-based fragmentation and recombination of kinase inhibitors

Python logging made (stupidly) simple

Community-Maintained Version of mordred

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

BitBIRCH clustering algorithm

A fast, scalable, high performance Gradient Boosting on Decision Trees library, used for ranking, classification, regression and other machine learning tasks for Python, R, Java, C++. Supports comp…

A Python implementation of the DESeq2 pipeline for bulk RNA-seq DEA.

Build and share delightful machine learning apps, all in Python. 🌟 Star to support our work!

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

Builds an activities sidebar select box menu, i.e. a multi-page app using Streamlit's sidebar selectbox, as an alternative to the pages implementation. The available activities (pages) are read fro…

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Training and prediction scripts for Chemprop models trained on ADMET datasets

🤖 A Python library for learning and evaluating knowledge graph embeddings

an integrated tool for molecular docking and virtual screening

Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints

PyGraphistry is a Python library to quickly load, shape, embed, and explore big graphs with the GPU-accelerated Graphistry visual graph analyzer

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

PINDER: The Protein INteraction Dataset and Evaluation Resource

Protein Ligand INteraction Dataset and Evaluation Resource

Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Language models for drug discovery using torchrl

😎 A curated list of software and resources for exploring and visualizing (browsing) expression data 😎