Molecular Processing Made Easy.
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Sep 9, 2026 - Python
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rdkit
Here are 406 public repositories matching this topic...
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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Oct 3, 2026 - Python
bioinformatics cheminformatics computational-biology drug-discovery rdkit aidd ai4science esmfold python-sandbox
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Apr 8, 2026 - 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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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
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
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
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
docker chemistry cheminformatics reactjs rdkit openbabel microservices-architecture chemistry-development-kit
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Sep 29, 2026 - Python
A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN
reinforcement-learning deep-learning neural-network chemistry paper pytorch rdkit pretrained-models graph-convolutional-networks diffusion-models molecule-generation conformers molecule-design
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Oct 2, 2026 - Python
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
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Sep 3, 2020 - Python
Deprecated, visit chembience/core for further develompment. (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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May 27, 2026 - Python
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