sdfrust 0.6.0

A fast, pure-Rust parser for SDF, MOL2, and XYZ chemical structure files
Documentation 
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//! Molecular descriptors for chemical structure analysis.
//!
//! This module provides functions for calculating molecular properties:
//!
//! - **Molecular properties**: molecular weight, exact mass, heavy atom count
//! - **Topological properties**: ring count, rotatable bonds
//!
//! # Example
//!
//! ```rust
//! use sdfrust::{parse_sdf_string, descriptors};
//!
//! let sdf = r#"water
//!
//!
//!   3  2  0  0  0  0  0  0  0  0999 V2000
//!     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
//!     0.9572    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
//!    -0.2400    0.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
//!   1  2  1  0  0  0  0
//!   1  3  1  0  0  0  0
//! M  END
//! $$$$
//! "#;
//!
//! let mol = parse_sdf_string(sdf).unwrap();
//! let mw = descriptors::molecular_weight(&mol).unwrap();
//! assert!((mw - 18.015).abs() < 0.01);
//! ```

pub mod aromaticity;
pub mod bond_inference;
pub mod chirality;
pub mod conjugation;
pub mod elements;
pub mod gasteiger;
pub mod hybridization;
pub mod molecular;
pub mod rings;
pub mod topological;
pub mod valence;

// Re-export bond inference functions
pub use bond_inference::{BondInferenceConfig, infer_bonds, infer_bonds_with_config};

// Re-export element data functions
pub use elements::{ElementData, atomic_weight, covalent_radius, get_element, monoisotopic_mass};

// Re-export molecular descriptor functions
pub use molecular::{bond_type_counts, exact_mass, heavy_atom_count, molecular_weight};

// Re-export topological descriptor functions
pub use topological::{ring_atoms, ring_bonds, ring_count, rotatable_bond_count};

// Re-export new descriptor modules
pub use aromaticity::{all_aromatic_atoms, all_aromatic_bonds, is_aromatic_atom, is_aromatic_bond};
pub use chirality::{ChiralTag, all_chiralities, atom_chirality};
pub use conjugation::{all_conjugated_bonds, is_conjugated_bond};
pub use gasteiger::{gasteiger_charges, gasteiger_charges_with_params};
pub use hybridization::{Hybridization, all_hybridizations, atom_hybridization};
pub use rings::{Ring, is_in_ring_of_size, ring_sizes, smallest_ring_size, sssr};
pub use valence::{
    all_atom_degrees, all_implicit_hydrogen_counts, all_total_hydrogen_counts, atom_degree,
    bond_order_sum, implicit_hydrogen_count, total_hydrogen_count,
};