A scikit-learn compatible library for graph kernels

Official Python client for accessing ChEMBL API

Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)

ECG classification programs based on ML/DL methods

Scikit-learn compatible library for molecular fingerprints

DeepMol: A Machine and Deep Learning Framework for Computational Chemistry

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

3D pharmacophore signatures and fingerprints

psi4+RDKit

[ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

organic chemistry reaction prediction using NMT with Attention

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

Protein target prediction using random forests and reliability-density neighbourhood analysis

Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.

Calculation and visualization of molecular networks based on t-SNE algorithm

MD pharmacophores and virtual screening

PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)

Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)