The official repository of Uni-pKa

Repository for MolFormer

Message Passing Neural Networks for Molecule Property Prediction

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

Optimized Generative Adversarial Network with Graph Convolutional Networks for Novel Molecule Design

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 deep learning model for small molecule drug discovery and cheminformatics based on SMILES

Benchmarks for generative chemistry

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Generative Adversarial Network: Optimization in Targeted Design

A package to identify matched molecular pairs and use them to predict property changes.

CLI platform to experiment with codegen. Precursor to: https://lovable.dev

Data and code for the ProLIF paper

Calculation of interatomic interactions in molecular structures

Plausibility checks for generated molecule poses.

Interaction Fingerprints for protein-ligand complexes and more

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

Contributed and additional nodes for maize

A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM

Extremely fast Query Engine for DataFrames, written in Rust

Working with ChEMBL Data Web Services to retrieve data.

Tool suite for analysing molecular dynamics trajectories using network analysis and PRS

Official Python client for accessing ChEMBL API

📓 eLabFTW is the most popular open source electronic lab notebook for research labs.

MODE-TASK plugin for PyMOL

PCA and normal mode analysis of proteins