chemoinformatics

Here are 143 public repositories matching this topic...

ysig / GraKeL

A scikit-learn compatible library for graph kernels

bioinformatics scikit-learn chemoinformatics graph-mining graph-kernels graph-similarity-algorithms graph-classification graph-similarity

Updated Oct 12, 2022
Python

chembl / chembl_webresource_client

Star

Official Python client for accessing ChEMBL API

python rest chemistry cheminformatics chemoinformatics rest-client chembl

Updated May 13, 2022
Python

Mishima-syk / py4chemoinformatics

Star

Python for chemoinformatics

python jupyter cheminformatics scikit-learn rdkit chemoinformatics

Updated Jun 26, 2021
Jupyter Notebook

chemosim-lab / ProLIF

Star

Interaction Fingerprints for protein-ligand complexes and more

molecular-dynamics docking rdkit chemoinformatics drug-design

Updated Oct 10, 2022
Python

ismorphism / DeepECG

Star

ECG classification programs based on ML/DL methods

Updated Aug 12, 2022
Python

DrrDom / crem

Star

CReM: chemically reasonable mutations framework

chemoinformatics chemical-space

Updated Jul 11, 2022
Jupyter Notebook

topazape / LSTM_Chem

Star

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

machine-learning cheminformatics keras python3 lstm rnn chemoinformatics denovo tensorflow2

Updated Sep 30, 2022
Jupyter Notebook

Sulstice / global-chem

Sponsor

Star

A Curated Dictionary of Chemical Names to Molecules

visualization python graph-algorithms cheminformatics scientific-visualization chemoinformatics smiles organic-chemistry iupac

Updated Oct 1, 2022
Jupyter Notebook

jajupmochi / graphkit-learn

Star

A python package for graph kernels, graph edit distances, and graph pre-image problem.

machine-learning paths pattern-recognition kernel-methods chemoinformatics graph-kernels graph-edit-distance walks graph-representations pre-image

Updated Jun 24, 2022
Jupyter Notebook

joofio / py4chemoinformatics

Star

Python for chemoinformatics

python machine-learning deep-learning jupyter chemistry cheminformatics scikit-learn cv drug-discovery rdkit chemoinformatics drug-design

Updated Feb 10, 2021
Jupyter Notebook

Mishima-syk / psikit

Star

psi4+RDKit

chemistry cheminformatics psi quantum-chemistry rdkit chemoinformatics

Updated Nov 7, 2020
Python

MolecularAI / DockStream

Star

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca

Updated Nov 18, 2021
Python

DrrDom / pmapper

Star

3D pharmacophore signatures and fingerprints

chemoinformatics pharmacophore

Updated May 18, 2022
Python

BALL-Project / ball

Star

The Biochemical Algorithms Library

c-plus-plus structural-biology computational-biology force-field chemoinformatics drug-design

Updated May 24, 2022
C++

zotko / xyz2graph

Star

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Updated Nov 2, 2022
Python

arpitnarechania / d3-molecule

Star

D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.

javascript d3 open-source chemoinformatics molecules interactive-visualizations atoms-in-molecules chemical-bonding

Updated Mar 1, 2018
HTML

chembience / chembience

Star

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

python docker django chemistry cheminformatics docker-compose django-rest-framework postgresql jupyter-notebook rdkit chemoinformatics

Updated Feb 23, 2022
Python

lhm30 / PIDGINv3

Star

Protein target prediction using random forests and reliability-density neighbourhood analysis

cheminformatics rdkit chemoinformatics protein-ligand-interactions target-prediction applicability-domain reliability-density

Updated May 6, 2020
Python

topazape / molecular-VAE

Star

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

machine-learning cheminformatics python3 pytorch vae chemoinformatics denovo

Updated Mar 29, 2021
Python

ManzoorElahi / organic-chemistry-reaction-prediction-using-NMT

Star

organic chemistry reaction prediction using NMT with Attention

nlp machine-learning chemistry cheminformatics keras chemoinformatics attention-mechanism

Updated Nov 7, 2018
Python

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