A scikit-learn compatible library for graph kernels

• UpdatedOct 24, 2024
• Python

Official Python client for accessing ChEMBL API

• UpdatedJan 26, 2025
• Python

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

• UpdatedApr 24, 2025
• Python

ECG classification programs based on ML/DL methods

• UpdatedOct 15, 2024
• Python

CReM: chemically reasonable mutations framework

• UpdatedMar 20, 2025
• Jupyter Notebook

Python for chemoinformatics

• UpdatedJun 26, 2021
• Jupyter Notebook

Scikit-learn compatible library for molecular fingerprints

• UpdatedApr 6, 2025
• Python

A Knowledge Graph of Common Chemical Names to their Molecular Definition

• UpdatedJan 24, 2025
• Jupyter Notebook

DeepMol: A Machine and Deep Learning Framework for Computational Chemistry

• UpdatedMay 2, 2025
• Python

A python package for graph kernels, graph edit distances, and graph pre-image problem.

• UpdatedFeb 28, 2024
• Jupyter Notebook

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

• UpdatedDec 26, 2022
• Jupyter Notebook

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

• UpdatedMar 16, 2023
• Python

Python for chemoinformatics

• UpdatedFeb 10, 2021
• Jupyter Notebook

3D pharmacophore signatures and fingerprints

• UpdatedJan 3, 2025
• Python

psi4+RDKit

• UpdatedDec 10, 2022
• Python

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

• UpdatedMar 10, 2025
• Python

The Chemical Data Processing Toolkit

• UpdatedApr 30, 2025
• C++

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

• UpdatedApr 28, 2025
• Python

The Biochemical Algorithms Library

• UpdatedMay 24, 2022
• C++

Chemical representation learning paper in Digital Discovery

• UpdatedMay 22, 2024
• Jupyter Notebook