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Top 13 rdkit open source projects

Containerised components for cheminformatics and computational chemistry

✭ 23

python Nextflow shell Jupyter Notebook docker dockerfile rdkit squonk

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

✭ 62

python C++CMake cheminformatics pypi rdkit pypi-package

paccmann datasets

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

✭ 15

python bioinformatics deep-learning pytorch rdkit chemoinformatics smiles

MolEnc: a molecular encoder using rdkit and OCaml.

✭ 14

ocaml python shell python-script rdkit chemoinformatics qsar lbvs ocaml-program chemical-fingerprint signature-molecular-descriptor molecular-encoding atom-pairs pharmacophore-points counted-unfolded-fingerprint

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

✭ 28

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

Graph-based machine learning for chemical property prediction

✭ 21

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

An SQLite extension for chemoinformatics applications.

✭ 37

C++CMake Dockerfile sqlite rdkit

py4chemoinformatics

Python for chemoinformatics

✭ 78

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

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

✭ 46

python Makefile Dockerfile shell api docker redis asyncio rdkit pipenv fastapi fastapi-redis

Molecules Dataset Collection

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

✭ 69

machine-learning molecule inference dataset properties classification rdkit smiles moleculenet

Chemical Structure Handling for Pandas DataFrames

✭ 26

Jupyter Notebook HTML python pandas 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.

✭ 179

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

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

✭ 41

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

1-13 of 13 rdkit projects