graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theory
values 0.3-0.5 higher) compared to SMILES-generated features. Our code is available on GitHub (MIT license).
Authors
- Mark A. Maskeri (ORCID: https://orcid.org/0000-0002-2630-8930)
- Sneha Sil (ORCID: https://orcid.org/0009-0001-8023-1946)
- Karl A. Scheidt
Institutions
- Northwestern University (US)
Publication Details
- Journal
- Journal of Cheminformatics
- Published
- 2026-03-31
- DOI
- https://doi.org/10.1186/s13321-026-01182-w
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00