molframe-pdb 0.6.1

Legacy PDB reading and writing for molframe
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25

//! PDB, PQR, and PDBQT output.

mod aniso;
mod capacity;
mod columns;
mod connections;
mod loss;
mod loss_variants;
mod metadata;
mod models;
mod pdb;
mod secondary;
mod stream;
mod variants;

pub(crate) use capacity::{RequiredAtomFields, check_capacity};
pub use loss::projection_loss;
pub use loss_variants::{pdbqt_loss, pqr_loss};
pub use pdb::{PdbIdentifierNamespace, PdbOptions, write, write_selected};
pub(crate) use pdb::{
    alt_field, atom_name, atom_name_field, chain_label, component_name, element_column,
    insertion_code, residue_field, residue_sequence, serial_field,
};
pub use stream::{write_selected_to, write_to};
pub use variants::{write_pdbqt, write_pdbqt_to, write_pqr, write_pqr_to};