A scikit-learn compatible library for graph kernels
Official Python client for accessing ChEMBL API
ECG classification programs based on ML/DL methods
Python for chemoinformatics
CReM: chemically reasonable mutations framework
Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
A Knowledge Graph of Common Chemical Names to their Molecular Definition
A python package for graph kernels, graph edit distances, and graph pre-image problem.
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Python for chemoinformatics
3D pharmacophore signatures and fingerprints
psi4+RDKit
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
The Biochemical Algorithms Library
Chemical representation learning paper in Digital Discovery
Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
Web Interface for ChEMBL @ EMBL-EBI
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