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

Mass Spectrometry for Small Molecules using Deep Learning

A very fast visualization library for large, high-dimensional data sets.

Get your documents ready for gen AI

[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

A Python package for processing molecules with RDKit in scikit-learn

Creating beautiful plots of data maps

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

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

Make your functions return something meaningful, typed, and safe!

Predicting tandem mass spectra from molecules

Message Passing Neural Networks for Molecule Property Prediction

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

Python package helping to work with the MESH dataset.

Safe interop between Rust and C++

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Scikit-learn compatible library for molecular fingerprints

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 …

BitBIRCH clustering algorithm

DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)

Hierarchical Augmented Multi-Task Multi-Modal classifiER for fingerprint-based SMILES classifications 🔨

Python package to handle download of multiple types of files.

Tandem Mass Spectrum Prediction with Graph Transformers

A visualization library for Rust

A high-performance general-purpose MRF MAP solver, heavily exploiting SIMD instructions.

RDKit Made Idiomatic for Rust

A library for efficient similarity search and clustering of dense vectors.