🔭🐍 Fresh code - Royal Gamble Lite - unfolding novel drug spaces guided by the principles of star formation. ✨

By blending stochastic principles with cheminformatics expertise, these Python scripts empower researchers to discover and design molecules that are both scientifically rigorous and creatively inspired—ready for downstream applications like docking and virtual screening. This repository contains custom-made algorithms, designed for:

🔄 Molecular format conversion (example SMILES → SDF or PDB) with geometry optimization
💊 Designing drug-like molecules ready for docking and virtual screening

Most scripts utilize the RDKit package — install it easily with:

pip install rdkit

The scripts for small molecule construction leverage a "Casino-style" approach that introduces controlled randomness into the selection of building blocks (e.g., chemical rings). This strategy mimics decision-making processes found in casino games, where calculated risks and conservative moves are balanced to optimize outcomes. A key feature is the inclusion of a "bluff" boost, an intentional injection of variability that breaks predictability and fosters random designs. This approach enables the exploration of novel chemical spaces by pushing beyond standard combinatorial methods, ultimately generating drug-like molecules with enhanced structural diversity.