The official sources for the RDKit library
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Sep 30, 2026 - HTML
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rdkit
Here are 703 public repositories matching this topic...
Molecular Processing Made Easy.
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Sep 9, 2026 - Python
Interaction Fingerprints for protein-ligand complexes and more
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Sep 23, 2026 - Python
Plausibility checks for generated molecule poses.
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Sep 17, 2026 - Python
bioinformatics cheminformatics computational-biology drug-discovery rdkit aidd ai4science esmfold python-sandbox
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Apr 8, 2026 - Python
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
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Oct 30, 2023 - Jupyter Notebook
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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Aug 7, 2026 - Python
add-on to plotly which show molecule images on mouseover!
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Sep 18, 2026 - Python
Interactive molecule viewer for 2D structures
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Dec 27, 2025 - Python
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
react javascript npm cheminformatics molecule wasm drug-discovery node-js rdkit molecule-visualization molecule-viewer
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Sep 19, 2026 - SCSS
Python for chemoinformatics
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Jun 26, 2021 - Jupyter Notebook
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
Molecule Validation and Standardization
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Apr 16, 2020 - Python
Physics-first, uncertainty-honest in-silico cell and drug-response simulator (Python). Validated docking/ADMET input layer (Vina, OpenFF, xTB), cell-level PK/PD modules, and a cell/colony engine under construction toward a validated interactive dish.
python pharmacology systems-biology computational-biology openmm drug-discovery rdkit uncertainty-quantification pharmacokinetics cell-cycle ode-solver agent-based-model in-silico molecular-docking pkpd cell-simulation drug-testing
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Oct 2, 2026 - Python
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
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Sep 27, 2026 - Python
Collection of data sets of molecules for a validation of properties inference
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Jun 18, 2018
Python for chemoinformatics
python machine-learning deep-learning jupyter chemistry cheminformatics scikit-learn cv drug-discovery rdkit chemoinformatics drug-design
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Feb 10, 2021 - Jupyter Notebook
psi4+RDKit
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May 13, 2025 - Python
A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit
python bioinformatics cheminformatics structural-biology pdb rdkit mmcif ligands chemical-database chemical-components
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Oct 1, 2026 - Python
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