Vizro is a toolkit for creating modular data visualization applications.

Pymol-open-source wheels for Python on Windows

The open source Firebase alternative. Supabase gives you a dedicated Postgres database to build your web, mobile, and AI applications.

Baselines models for GuacaMol benchmarks

Lazy Predict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning

🚪✊Knock Knock: Get notified when your training ends with only two additional lines of code

An open-source & self-hostable Heroku / Netlify / Vercel alternative.

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

Official Kaggle API

A single model for all your molecular design tasks

A conda-forge distribution.

A foundational package for molecular predictive modelling

Mamba SSM architecture

Simple, minimal implementation of the Mamba SSM in one file of PyTorch.

A curated list of Cheminformatics libraries and software.

pyqsar for python 3.7 or higher

minLoRA: a minimal PyTorch library that allows you to apply LoRA to any PyTorch model.

Creative Commons Licenses for Github

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

🆎 ABC of chemoinformatics

pyqsar for python 3.7 or higher

In process work on active learning tutorials

molfeat - the hub for all your molecular featurizers

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

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

An implementation of Delaney's ESOL method using the RDKit

Robust representation of semantically constrained graphs, in particular for molecules in chemistry