chematic-perception 0.1.0

Molecular perception: SSSR ring detection and aromaticity for chematic — pure Rust
Documentation

chematic-perception — molecular perception algorithms.

Provides:

  • [sssr]: Smallest Set of Smallest Rings (SSSR) via Balducci-Pearlman algorithm.
  • [aromaticity]: Hückel aromaticity perception for kekulized molecules.