This repository contains PDB files for molecules that do not have readily available structures in public databases (such as the RCSB PDB).
When a molecule’s PDB file cannot be found, I create the structure myself using publicly available chemical data (e.g., PubChem, literature references) and make it available here.
- Provide PDB structures for small molecules, ligands, and other compounds that are missing from common molecular databases.
- Maintain a clear, organized collection that can be used for computational chemistry, molecular modeling, and related work.
- Share these files so others (and myself) can save time searching or recreating the same molecules.
Each molecule folder contains:
- PDB file(s) of the molecule or related structures.
- A README.md describing:
- Source of chemical data
- Creation steps (software used, parameters)
- Any modifications from canonical structures
- These files are intended as starting points for modeling and refinement.
- Accuracy depends on the quality of source chemical data and the modeling process.
- If you spot an error in a structure, please open an issue or suggest a correction.
Unless otherwise noted in subfolders, these files are shared under the CC BY 4.0 license (Author: Andrew D. France), so you are free to use and share as you please with appropriate credit when needed.