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::AromaticityAlgorithm;

pub use aromaticity::AromaticityModel;

pub use aromaticity::AtomElectronTrace;

pub use aromaticity::ConjugatedComponent;

pub use aromaticity::ContributionDecision;

pub use aromaticity::ContributionReason;

pub use aromaticity::PiEligibility;

pub use aromaticity::RingAromaticity;

pub use aromaticity::RingElectronTrace;

pub use aromaticity::all_ring_list;

pub use aromaticity::apply_aromaticity;

pub use aromaticity::apply_aromaticity_authoritative_experimental;

pub use aromaticity::apply_aromaticity_ex;

pub use aromaticity::aromatic_ring_list;

pub use aromaticity::assign_aromaticity;

pub use aromaticity::assign_aromaticity_authoritative_experimental;

pub use aromaticity::assign_aromaticity_ex;

pub use aromaticity::augmented_ring_set;

pub use aromaticity::build_conjugated_components;

pub use aromaticity::count_aromatic_rings;

pub use aromaticity::evaluate_atom_pi_contribution;

pub use aromaticity::exhaustive_aromaticity_oracle;

pub use aromaticity::ring_bonds_all_aromatic;

pub use aromaticity::trace_ring_pi_electrons;

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 ring_family::find_ring_families_over;

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_centers;

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;

pub use stereo2d_ez_direction::EzDirectionDiagnostic;

pub use stereo2d_ez_direction::EzDirectionRejectionReason;

pub use stereo2d_ez_direction::apply_ez_directions_from_2d;

pub use stereo2d_ez_direction::apply_ez_directions_from_2d_ex;

pub use stereo2d_ez_direction::apply_ez_directions_from_2d_with_diagnostics;

pub use stereo2d_local::StereoDiagnostic;

pub use stereo2d_local::StereoRejectionReason;

pub use stereo2d_local::apply_local_parity_from_wedges;

pub use stereo2d_local::apply_local_parity_from_wedges_with_diagnostics;

pub use stereo2d_local::local_parity_from_wedges;

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 Horton’s algorithm.

stereo2d

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

stereo2d_ez_direction

CIP-independent E/Z (double-bond cis/trans) direction from 2D coordinates – the double-bond counterpart to crate::stereo2d_local’s tetrahedral parity stage.

stereo2d_local

Local (CIP-independent) tetrahedral parity from wedge bonds and 2D coordinates.

stereo_validation

Stereochemistry quality validation.

Structs

ValenceError

A valence violation on a specific atom.

Enums

AromaticityError

Error from the RDKit-parity experimental aromaticity API.

Functions

apply_aromaticity_rdkit_parity_experimental

Apply aromaticity using the RDKit-parity reference engine, returning a new Molecule with atom/bond flags set according to the computed model.

aromatize

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

assign_aromaticity_rdkit_parity_experimental

Assign aromaticity using the RDKit-parity reference engine (rdkit_parity_aromaticity, see the module doc comment).

is_fused_ring_system

Return true if the molecule contains a fused ring system.

is_macrocycle

Return true if ring is a macrocycle (>= 9 atoms).

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.