This library contains functionality to load and save data in common biology file formats. It operates on data structures that are specific to each file format; you will need to convert to and from the structures used by your application. The API docs, and examples below are sufficient to get started.
- mmCIF (Protein atom, residue, chain, and related data like secondary structure)
- Mol2 (Small molecules, e.g. ligands)
- SDF (Small molecules, e.g. ligands)
- Map (Electron density, e.g. from crystallography, Cryo EM)
- AB1 (Sequence tracing)
- DAT (Amber force field data for small molecules)
- FRCMOD (Amber force field patch data for small molecules)
- Amber .lib files, e.g. with charge data for amino acids and proteins.
- PDBQT (Exists in Daedalus; needs to be decoupled)
- MTZ (Exists in Daedalus; needs to be decoupled)
- DNA (Exists in PlasCAD; needs to be decoupled)
- CIF structure formats (2fo-fc etc) (Exists in Daedalus; needs to be decoupled)
For Genbank, we recommend gb-io. We do not plan to support this format, due to this high quality library.
Each module represents a file format, and most have dedicated structs dedicated to operating on that format.
It operates using structs with public fields, which you can explore
using the API docs, or your IDE. These structs generally include these three methods: new(),
save() and load(). new() accepts &str for text files, and a R: Read + Seek for binary. save() and
load() accept &Path.
The Force Field formats use load_dat, save_frcmod instead, as they use the same structs for both formats.
Serial numbers for atoms, residues, secondary structure, and chains are generally pulled directly from atom data files
(mmCIF, Mol2 etc). These lists reference atoms, or residues, stored as Vec<u32>, with the u32 being the serial number.
In your application, you may wish to adapt these generic types to custom ones that use index lookups
instead of serial numbers. We use SNs here because they're more robust, and match the input files directly;
add optimizations downstream, like converting to indices, and/or applying back-references. (e.g. the index of the residue
an atom's in, in your derived Atom struct).
Example use:
pub fn open_molecule(&mut self, path: &Path) -> io::Result<()> {
let binding = path.extension().unwrap_or_default().to_ascii_lowercase();
let extension = binding;
let molecule = match extension.to_str().unwrap() {
"sdf" => Ok(Sdf::load(path)?.into()),
"mol2" => Ok(Mol2::load(path)?.into()),
_ => ()
};
}
pub fn open_map(&mut self, path: &Path) -> io::Result<()> {
let dm = DensityMap::load(path)?;
// Call dm.density_at_point_trilinear(coord) to get density
// Run `density_to_sig` to get sigma-normalized density, for uniform display.
self.load_density(dm);
Ok(())
}
/// A single endpoint to save a number of file types
pub fn save(&mut self, path: &Path) -> io::Result<()> {
let binding = path.extension().unwrap_or_default().to_ascii_lowercase();
let extension = binding;
match extension.to_str().unwrap_or_default() {
"sdf" => match &self.ligand {
Some(lig) => {
lig.molecule.to_sdf().save(path)?;
}
None => return Err(io::Error::new(ErrorKind::InvalidData, "No ligand to save")),
},
"mol2" => match &self.ligand {
Some(lig) => {
lig.molecule.to_mol2().save(path)?;
}
None => return Err(io::Error::new(ErrorKind::InvalidData, "No ligand to save")),
}
}
}Reference the [Amber reference manual](Amber 2025 Reference Manual, section 15](https://ambermd.org/doc12/Amber25.pdf) for details on how we parse its files, and how to use the results. In some cases, we change the format from the raw Amber data. For example, we store angles as radians (vice degrees), and σ vice R_min for Van der Waals parameters. Structs and fields are documented with reference manual references.
The Amber forcefield parameter format has fields which each contain a Vec of a certain type of data. (Bond stretching parameters,
angle between 3 atoms, torsion/dihedral angles etc.) You may wish to parse these into a format that has faster lookups
for your application.
Note that the above examples expect that your application has a struct representing the molecule that has
From<Mol2>, and to_mol2(&self) (etc) methods. The details of these depend on the application. For example:
impl From<Sdf> for Molecule {
fn from(m: Sdf) -> Self {
// We've implemented `From<AtomGeneric>` and `From<ResidueGeneric>` for our application's `Atom` and
// `Residue`
let atoms = m.atoms.iter().map(|a| a.into()).collect();
let residues = m.residues.iter().map(|r| r.into()).collect();
Self::new(m.ident, atoms, m.chains.clone(), residues, None, None);
}
}A practical example of parsing a molecule from a mmCIF as parsed from bio_files into an application-specific format:
fn load() {
let cif_data = mmcif::load("./1htm.cif");
let mol: Molecule = cif_data.try_into().unwrap();
}
impl TryFrom<MmCif> for Molecule {
type Error = io::Error;
fn try_from(m: MmCif) -> Result<Self, Self::Error> {
let mut atoms: Vec<_> = m.atoms.iter().map(|a| a.into()).collect();
let mut residues = Vec::with_capacity(m.residues.len());
for res in &m.residues {
residues.push(Residue::from_generic(res, &atoms)?);
}
let mut chains = Vec::with_capacity(m.chains.len());
for c in &m.chains {
chains.push(Chain::from_generic(c, &atoms, &residues)?);
}
// Now that chains and residues are loaded, update atoms with their back-ref index.
for atom in &mut atoms {
for (i, res) in residues.iter().enumerate() {
if res.atom_sns.contains(&atom.serial_number) {
atom.residue = Some(i);
break;
}
}
for (i, chain) in chains.iter().enumerate() {
if chain.atom_sns.contains(&atom.serial_number) {
atom.chain = Some(i);
break;
}
}
}
let mut result = Self::new(m.ident.clone(), atoms, chains, residues, None, None);
result.experimental_method = m.experimental_method.clone();
result.secondary_structure = m.secondary_structure.clone();
result.bonds_hydrogen = Vec::new();
result.adjacency_list = result.build_adjacency_list();
Ok(result)
}
}