A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
MIT License
Published by douweschulte almost 4 years ago
DBREF
/SEQADV
/SEQRES
/MODRES
MODRES
records, the other primary structure sections will follow soonStrictnessLevel
providedoverlaps
function on Atoms, the calculation was faulty beforedistance
function between two AtomsPublished by douweschulte almost 4 years ago
save_raw
was created in v0.2.0 but not accessibleENDMDL
records after model definitions while saving making saved ensemble files valid in other softwareLooseWarning
if HETATM
s do not correspond.remove_*_by
functions to be 75% fasterPublished by douweschulte almost 4 years ago
add_child
methods for model/chain/residue public.save_raw
.parse
and the function previously called parse
is renamed to open
.pdb.total_*_count()
as the previous version was inaccuratePublished by douweschulte almost 4 years ago
Published by douweschulte almost 4 years ago
Published by douweschulte almost 4 years ago
Published by douweschulte almost 4 years ago
.join()
on PDB..overlaps()
function to Atom, which uses the atomic radius to determine if two atoms overlapMASTER
PDB Record both while reading and saving.join()
on Model/Chain/ResiduePublished by douweschulte almost 4 years ago
Textual changes to documentation
Published by douweschulte almost 4 years ago
The first version is released on crates.io
. This version is already capable of a large part of the PDB format, but future versions will add even more capabilities. The crate can be found here https://crates.io/crates/pdbtbx.