A scikit-learn compatible library for graph kernels
-
Updated
Apr 23, 2024 - Python
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
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.
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Python for chemoinformatics
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
3D pharmacophore signatures and fingerprints
psi4+RDKit
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
The Biochemical Algorithms Library
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
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.
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Add a description, image, and links to the chemoinformatics topic page so that developers can more easily learn about it.
To associate your repository with the chemoinformatics topic, visit your repo's landing page and select "manage topics."