Expand description
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 cdxml::CdxmlError;pub use cdxml::parse_cdxml;pub use cdxml::parse_cdxml_all;pub use cif::CifError;pub use cif::CifResult;pub use cif::UnitCell;pub use cif::parse_cif;pub use cif::write_cif;pub use cjson::CjsonError;pub use cjson::parse_cjson;pub use cjson::write_cjson;pub use cml::CmlError;pub use cml::parse_cml;pub use cml::write_cml;pub use error::MolParseError as MolError;pub use gaussian::GaussianError;pub use gaussian::GaussianLogResult;pub use gaussian::parse_gaussian_log;pub use gaussian::parse_gjf;pub use gaussian::write_gjf;pub use ket::KetError;pub use ket::parse_ket;pub use ket::parse_ket_3d;pub use ket::write_ket;pub use ket::write_ket_3d;pub use mol2_tripos::Mol2Error;pub use mol2_tripos::parse_mol2;pub use mol2_tripos::write_mol2;pub use mol2000::MolMetadata;pub use mol2000::parse_mol;pub use mol2000::parse_mol_with_coords;pub use mol2000::parse_sdf_with_coords;pub use mol2000::write_mol;pub use mol2000::write_mol_with_coords;pub use mol2000::write_sdf;pub use mol2000::write_sdf_with_charges;pub use mol3000::parse_mol_v3000;pub use mol3000::parse_mol_v3000_with_coords;pub use mol3000::write_mol_v3000;pub use pdbqt::PdbqtError;pub use pdbqt::autodock_atom_type;pub use pdbqt::parse_pdbqt;pub use pdbqt::write_pdbqt;pub use rxn::RxnParseError;pub use rxn::parse_rxn_file;pub use rxn::write_rxn_file;pub use sdf::SdfReader;pub use sdf::SdfRecord;pub use sdf::SdfRecordReader;
Modules§
- cdxml
- ChemDraw XML (CDXML) parser — read-only.
- cif
- CIF (Crystallographic Information File) parser and writer.
- cjson
- ChemicalJSON (.cjson) format parser and writer.
- cml
- CML (Chemical Markup Language) parser and writer.
- error
- Error types for MOL/SDF parsing.
- gaussian
- Gaussian 16 / Gaussian 09 file format support.
- ket
- KET (Ketcher JSON) format parser and writer.
- mol2_
tripos - Tripos MOL2 format reader and writer.
- mol2000
- MOL V2000 (Ctab) parser and writer.
- mol3000
- MOL V3000 (Extended Ctab) parser.
- pdbqt
- AutoDock PDBQT format reader and writer.
- rxn
- MDL RXN V2000 file format parser and writer.
- sdf
- SDF (Structure-Data File) reader.