Crate chematic_perception 

chematic-perception — molecular perception algorithms.

Provides:

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

Re-exports

pub use aromaticity::AromaticityModel;

pub use aromaticity::RingAromaticity;

pub use aromaticity::apply_aromaticity;

pub use aromaticity::assign_aromaticity;

pub use aromaticity::augmented_ring_set;

pub use aromaticity::count_aromatic_rings;

pub use pharmacophore::Feature;

pub use pharmacophore::FeatureType;

pub use pharmacophore::detect_features;

pub use pharmacophore::features_to_bitvec;

pub use ring_family::RingFamily;

pub use ring_family::RingSystemKind;

pub use ring_family::find_ring_families;

pub use sssr::RingSet;

pub use sssr::find_sssr;

pub use stereo_validation::StereoCompleteness;

pub use stereo_validation::StereoError;

pub use stereo_validation::StereoErrorKind;

pub use stereo_validation::stereo_completeness;

pub use stereo_validation::validate_stereo;

pub use stereo2d::StereoAssignment2D;

pub use stereo2d::apply_stereo_from_2d;

pub use stereo2d::assign_ez_from_2d;

pub use stereo2d::assign_stereo_from_2d;

pub use stereo2d::cip_ez_descriptor;

Modules

aromaticity

Hückel aromaticity perception with antiaromaticity detection.

cip_priority

v0.1.93: Full multi-sphere CIP (Cahn–Ingold–Prelog) priority comparison.

pharmacophore

Pharmacophore feature detection and fingerprinting.

ring_family

sssr

Smallest Set of Smallest Rings (SSSR) via the Balducci-Pearlman algorithm.

stereo2d

v0.1.93: Stereochemistry assignment from 2D coordinates with full CIP prioritization.

stereo_validation

Stereochemistry quality validation.

Structs

ValenceError

A valence violation on a specific atom.

Functions

aromatize

Apply aromaticity to mol in-place (wrapper for apply_aromaticity).

is_fused_ring_system

Return true if the molecule contains a fused ring system.

kekulize_inplace

Convert mol to Kekulé form in-place (wrapper for kekulize + apply_kekule).

ring_membership

For each atom, return the list of SSSR ring indices that contain it.

ring_sizes_for_atom

Return the sizes of all SSSR rings that contain atom_idx.

validate_valence

Check every atom in mol for valence violations.