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~)
Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a variety of Python packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, scikit-learn, and others.
ECG classification programs based on ML/DL methods
Scikit-learn compatible library for molecular fingerprints
CReM: chemically reasonable mutations framework
Python for chemoinformatics
A Knowledge Graph of Common Chemical Names to their Molecular Definition
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
A python package for graph kernels, graph edit distances, and graph pre-image problem.
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Python for chemoinformatics
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.
The Biochemical Algorithms Library
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