This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES.
For cloning the repository, please have a look at the Branch Navigator section.
Before running the code, please ensure you have the following:
- SELFIES (any version) - The code was run with v1.0.1. The code is compatible with all v1+.
- RDKit
- Python 3.0 or up
- numpy
- Experiment B: Formation of Local Chemical Spaces
- Experiment C: Chemical Paths and Rediscovery (with a GA)
- Experiment D: Interpolation via Chemical Path formation
- Experiment E: Median Molecules for Photovoltaics (obtaining median molecules)
Make a github issue ๐. Please be as clear and descriptive as possible. Please feel free to reach out in person: (akshat[DOT]nigam[AT]mail[DOT]utoronto[DOT]ca)