TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Public package repository for the Datagrok.ai platform

Simulate PK-PD models defined as ODE systems

Closed-form Continuous-time Neural Networks

Code Repository for Liquid Time-Constant Networks (LTCs)

Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".

This repository contains the code for the work on protein-ligand interaction with GNNs and XAI

⚗ A package useful for chemistry written in Python

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Groovy Cheminformatics with the Chemistry Development Kit

The Sage Cell Server---providing a way to embed Sage computations into any web page.