rdkit

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

Updated May 23, 2022
Jupyter Notebook

chemosim-lab / ProLIF

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Protein-Ligand Interaction Fingerprints

molecular-dynamics docking rdkit chemoinformatics drug-design

Updated Mar 11, 2022
Python

cbouy / mols2grid

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Interactive molecule viewer for 2D structures

visualization python jupyter cheminformatics rdkit molecule-viewer

Updated May 19, 2022
Python

wjm41 / molplotly

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add-on to plotly which show molecule images on mouseover!

cheminformatics data-visualization rdkit plotly-dash molecule-viewer

Updated May 19, 2022
Python

UCLCheminformatics / ScaffoldGraph

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ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

fragments chemistry cheminformatics networkx computational-chemistry rdkit molecules scaffolds murcko scaffold-networks scaffold-trees hiers

Updated Jan 27, 2022
Python

mcs07 / MolVS

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Molecule Validation and Standardization

python validation chemistry cheminformatics standardization rdkit

Updated Apr 16, 2020
Python

joofio / py4chemoinformatics

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Python for chemoinformatics

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

Updated Feb 10, 2021
Jupyter Notebook

kuelumbus / rdkit-pypi

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⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi

python cheminformatics python-library pypi rdkit pypi-package

Updated May 4, 2022
Python

Mishima-syk / psikit

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psi4+RDKit

chemistry cheminformatics psi quantum-chemistry rdkit chemoinformatics

Updated Nov 7, 2020
Python

GLambard / Molecules_Dataset_Collection

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Collection of data sets of molecules for a validation of properties inference

machine-learning molecule inference dataset properties classification rdkit smiles moleculenet

Updated Jun 18, 2018

grillazz / fastapi-redis

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Showcase of Redis integration with Python FastAPI framework as API backend for RDKit: Open-Source Cheminformatics Software

python api docker redis python3 asyncio rdkit pipenv fastapi fastapi-redis

Updated May 12, 2022
Python

chembience / chembience

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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

rvianello / chemicalite

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An SQLite extension for chemoinformatics applications.

sqlite rdkit

Updated Apr 5, 2022
C++

lhm30 / PIDGINv3

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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

liutairan / eMolFrag

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eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

python fragments rdkit brics-algorithm

Updated Sep 3, 2020
Python

kotori-y / Scopy

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An integrated negative design python library for desirable HTS/VS database design

python cheminformatics drug-discovery rdkit drug-design conda-packages pypi-package compounds-filter

Updated May 15, 2021
Python

InformaticsMatters / docker-rdkit

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Lightweight RDKit images for production deployment

dockerfile docker-image rdkit lightweight-images

Updated Jan 26, 2022
Shell

InformaticsMatters / pipelines

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Containerised components for cheminformatics and computational chemistry

python docker dockerfile rdkit squonk

Updated Feb 8, 2021
Python

MichelML / rdkit-js

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Open

Add TypeScript example

MichelML opened May 18, 2021

documentation enhancement good first issue

Open

Add Angular example

Open

Add Vue example

YunjaeChoi / vaemols

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Variational Autoencoder for Molecules

tensorflow molecule rdkit variational-autoencoder

Updated Jan 2, 2019
Jupyter Notebook

apahl / mol_frame

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Chemical Structure Handling for Pandas DataFrames

pandas rdkit

Updated Apr 30, 2021
Jupyter Notebook

mcs07 / docker-rdkit

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RDKit Docker images

cheminformatics docker-image rdkit

Updated May 18, 2020
Dockerfile

ecrl / graphchem

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Graph-based machine learning for chemical property prediction

pytorch computational-chemistry rdkit message-passing graph-neural-networks pytorch-geometric

Updated Dec 24, 2021
Python

UnixJunkie / smi2sdf3d

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3D diverse conformers generation using rdkit

python-script rdkit sdf chemoinformatics smiles 3d ligand smi conformer

Updated Mar 10, 2022
Python

PaccMann / paccmann_datasets

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pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

python bioinformatics deep-learning pytorch rdkit chemoinformatics smiles

Updated May 16, 2022
Python

ricardoamferreira / Predicting-Adverse-Drug-Reactions-with-Machine-Learning

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The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using the databases SIDER and OFFSIDES.

machine-learning scikit-learn xgboost rdkit imbalanced-learning adverse-drug-reaction

Updated Jul 6, 2019
Jupyter Notebook

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