Molecular Processing Made Easy.
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Jun 10, 2024 - Python
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rdkit
Here are 92 public repositories matching this topic...
Interaction Fingerprints for protein-ligand complexes and more
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Apr 13, 2025 - Python
Plausibility checks for generated molecule poses.
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Apr 16, 2025 - Python
add-on to plotly which show molecule images on mouseover!
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Apr 10, 2024 - Python
Interactive molecule viewer for 2D structures
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Dec 25, 2023 - Python
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
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Jan 27, 2022 - Python
RadonPy is a Python library to automate physical property calculations for polymer informatics.
data-science polymer simulation modeling molecular-dynamics molecular-dynamics-simulation lammps rdkit materials-science materials-informatics data-driven-design polymer-simulation high-throughput-computing psi4 polymer-informatics
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Feb 3, 2025 - Python
Molecule Validation and Standardization
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Apr 16, 2020 - Python
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
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Apr 10, 2025 - Python
psi4+RDKit
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Dec 10, 2022 - Python
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
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Sep 3, 2020 - Python
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
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Feb 9, 2023 - Python
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
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Feb 23, 2025 - Python
Protein target prediction using random forests and reliability-density neighbourhood analysis
cheminformatics rdkit chemoinformatics protein-ligand-interactions target-prediction applicability-domain reliability-density
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May 6, 2020 - Python
polyGNN is a Python library to automate ML model training for polymer informatics.
data-science machine-learning polymer artificial-intelligence rdkit materials-science materials-informatics data-driven-design graph-neural-network polymer-informatics
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Feb 5, 2025 - Python
Containerised components for cheminformatics and computational chemistry
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May 23, 2023 - Python
Graph-based machine learning for chemical property prediction
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Feb 13, 2025 - Python
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