Crate chematic_mol 

chematic-mol — SDF/MOL V2000 file format reader and writer for chematic.

Overview

• mol2000: parse and write individual MOL V2000 (Ctab) blocks.
• sdf: iterate over multi-molecule SDF files.

Quick start

use chematic_mol::{parse_mol, write_mol, SdfReader};
use chematic_mol::mol2000::MolMetadata;

let mol_str = "ethanol\n  prog\n\n  3  2  0  0  0  0  0  0  0  0  0 V2000\n    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  2  3  1  0\nM  END\n";
let (mol, meta) = parse_mol(mol_str).unwrap();
assert_eq!(mol.atom_count(), 3);
let written = write_mol(&mol, &meta);

Re-exports

pub use error::MolParseError;

pub use error::MolParseError as MolError;

pub use mol2000::MolMetadata;

pub use mol2000::parse_mol;

pub use mol2000::write_mol;

pub use mol3000::parse_mol_v3000;

pub use sdf::SdfReader;

Modules

error

Error types for MOL/SDF parsing.

mol2000

MOL V2000 (Ctab) parser and writer.

mol3000

MOL V3000 (Extended Ctab) parser.

sdf

SDF (Structure-Data File) reader.