A scikit-learn compatible library for graph kernels
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Updated
Apr 23, 2024 - Python
A scikit-learn compatible library for graph kernels
Official Python client for accessing ChEMBL API
Python for chemoinformatics
ECG classification programs based on ML/DL methods
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
CReM: chemically reasonable mutations framework
The Biochemical Algorithms Library
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Python for chemoinformatics
3D pharmacophore signatures and fingerprints
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
psi4+RDKit
Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
A python package for graph kernels, graph edit distances, and graph pre-image problem.
MD pharmacophores and virtual screening
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
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.
Chemical representation learning paper in Digital Discovery
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
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