Credits - Resynthera

This project integrates high-level computational chemistry tools, which allow us to model, analyze, and visualize molecular structures with precision and efficiency.

AizynthFinder

AI-based retrosynthesis engine, trained on large databases of chemical reactions. Used to explore viable synthetic routes, generate reproducible predictions, and assist in automated organic synthesis planning. Its modular architecture allows for easy integration into broader computational workflows.

https://github.com/MolecularAI/aizynthfinder

RDKit

A widely recognized computational chemistry library. It allows us to perform operations on chemical structures, property analysis, fingerprint generation, and rendering of molecules and reactions. Its versatility makes it a key tool for both the backend and structural visualization.

https://www.rdkit.org/

OpenChemLib (Molecular Editor)

Interactive and lightweight molecular editor, ideal for building and editing chemical structures directly in the browser. Its integration facilitates intuitive structural input for both technical and non-technical users, allowing for a smooth experience in web environments.

https://github.com/Actelion/openchemlib

ZINC Database

A public database of commercially available chemical compounds. In our workflow, it is used as a source of accessible molecules to evaluate the feasibility of synthetic routes generated by AizynthFinder. This allows prioritizing compounds that can be acquired directly, optimizing the practical applicability of computational results.

https://zinc.docking.org/

PubChem

A public chemical database maintained by the National Center for Biotechnology Information (NCBI). It provides information on chemical structures, physicochemical properties, biological activities, and safety data. In our system, PubChem serves as a reference source for validating molecular structures and obtaining additional information on compounds of interest.

https://pubchem.ncbi.nlm.nih.gov/

Last update: October 2025