This repository contains the open-source RDKit-based molecular simulation materials supporting the paper:
Innovative Design and Molecular Simulation of OsteoMimic:
A Mussel-Inspired Adhesive for Bone Repair Using RDKit
This repository provides transparent, reproducible computational resources for:
- Catechol-based adhesive monomers and oligomers
- Fe³⁺–catechol coordination motifs
- Molecular descriptor analysis (MW, LogP, TPSA, HBD/HBA)
The repository is intended as a computational reference, not as a mechanical, biological, or clinical model.
All simulations are implemented using RDKit, an open-source cheminformatics toolkit released under a permissive BSD license.
OsteoMimic-RDKit/
├── molecules/ # SMILES definitions
├── scripts/ # RDKit simulation scripts
├── notebooks/ # Reproducible Jupyter notebooks
├── zenodo/ # Zenodo deposition metadata
├── docs/ # Supplementary documentation
All structures are generated using ETKDG embedding and optimized with MMFF94. Parameters are explicitly defined in the scripts to enable independent verification.
This repository is released under the MIT License.