M-CODE v1.0: A Minimal Deterministic Numeric System for Molecular Representation
Abstract
M-CODE v1.0 is a minimal deterministic numeric system for representing molecular structures as graphs of locally encoded atomic states. Each atom is described by a fixed-length numeric vector: A = [E V T C F G S] where E denotes element class, V dominant bond type, T topological role, C electronic state, F functional role, G geometry, and S stereoorientation. The system integrates structural, functional, and geometric information into a single compact representation. It is not intended to replace established chemical standards such as SMILES or InChI, but to provide a unified abstraction layer for structured reasoning, education, and potential computational use. This version introduces the core structure of the system, including deterministic assignment rules, descriptor dictionaries, and minimal validation examples. The conceptual design and authorship are by Primož Jenko Gosar. The document reflects an iterative formalization of the system.
Fields of Study & Subjects
Computational Drug Discovery Methods
Crystallography and molecular interactions
Chemistry and Stereochemistry Studies
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 18 April 2026