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76 public repositories
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A scikit-learn compatible library for graph kernels
Updated
May 25, 2020
Python
Official Python client for accessing ChEMBL API.
Updated
May 23, 2020
Python
Python for chemoinformatics
Updated
Feb 12, 2020
Jupyter Notebook
ECG classification programs based on ML/DL methods
Updated
Dec 4, 2019
Python
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Updated
Jun 1, 2020
Jupyter Notebook
CGRs, molecules and reactions manipulation
Updated
Jul 3, 2020
Python
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
A python package for graph kernels.
Updated
Jul 3, 2020
Jupyter Notebook
CReM: chemically reasonable mutations framework
Updated
Jun 14, 2020
Jupyter Notebook
Updated
Dec 11, 2019
Python
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
Updated
Jul 19, 2019
Python
3D pharmacophore signatures and fingerprints
Updated
Apr 3, 2020
Python
Python for chemoinformatics
Updated
Mar 5, 2020
Jupyter Notebook
Protein target prediction using random forests and reliability-density neighbourhood analysis
Updated
May 6, 2020
Python
Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
Updated
Jul 17, 2018
Python
Chemoinformatics tool for ligand-based virtual screening
Updated
Feb 12, 2020
OCaml
organic chemistry reaction prediction using NMT with Attention
Updated
Nov 7, 2018
Python
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Updated
Sep 6, 2019
Python
3D diverse conformers generation using rdkit
Updated
Nov 2, 2018
Python
Calculation and visualization of molecular networks based on t-SNE algorithm
Updated
Jul 3, 2020
Python
🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data.
Updated
Oct 16, 2018
Java
🍃 SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.
Updated
Jun 19, 2020
Java
Updated
Oct 2, 2017
Jupyter Notebook
Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
Updated
Apr 3, 2019
Python
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
MD pharmacophores and virtual screening
Updated
Jun 23, 2020
Python
The Chemical Data Processing Toolkit
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The current tutorial is vastly outdated in some areas:
We should update this as soon as we have the new infrastructure in place.