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douweschulte
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pdbtbx
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
https://crates.io/crates/pdbtbx
MIT License
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MutHierarchies are unsound
#79
douweschulte
opened
2 years ago
1
Human friendly find methods
#78
douweschulte
closed
2 years ago
2
Bump serde from 1.0.131 to 1.0.132
#77
dependabot[bot]
closed
2 years ago
0
Bump serde_json from 1.0.72 to 1.0.73
#76
dependabot[bot]
closed
2 years ago
0
Contributors preferences
#75
douweschulte
closed
2 years ago
0
Bump serde from 1.0.130 to 1.0.131
#74
dependabot[bot]
closed
2 years ago
0
Bump serde_json from 1.0.68 to 1.0.72
#73
dependabot[bot]
closed
2 years ago
3
changed how new chain ID is formed to iterator-based approach
#72
DocKDE
closed
2 years ago
1
Atom wraparound
#71
DocKDE
closed
2 years ago
14
Hierarchy mut
#70
DocKDE
closed
2 years ago
0
Mutable atoms_with_hierarchy
#69
DocKDE
closed
2 years ago
13
added check for presence of parsed atoms
#68
DocKDE
closed
3 years ago
2
PDB file recognition
#67
DocKDE
closed
3 years ago
6
Residue serial numbers > 9999
#66
DocKDE
closed
2 years ago
20
Spatial lookup
#65
DocKDE
closed
3 years ago
2
Update mmCIF correspondences
#64
douweschulte
opened
3 years ago
0
add atom names and residues to reference table
#63
DocKDE
closed
3 years ago
3
Parallel versions for constructor methods
#62
DocKDE
closed
3 years ago
1
Proofread docs
#61
douweschulte
closed
2 years ago
0
Add examples
#60
douweschulte
closed
2 years ago
2
Serde support
#59
douweschulte
closed
3 years ago
0
Multithreading support
#58
douweschulte
closed
3 years ago
7
Spatial query support
#57
douweschulte
closed
3 years ago
6
b-value out of bounds
#56
DocKDE
closed
3 years ago
6
Merge minor changes
#55
douweschulte
closed
3 years ago
0
atom() method Index
#54
DocKDE
closed
3 years ago
2
Support MMTF
#53
douweschulte
opened
3 years ago
0
Residue Name and Serial Number in Atom struct
#52
DocKDE
closed
3 years ago
2
Atom serial numbers wrap at 9999
#51
DocKDE
closed
3 years ago
1
Minimum b-factor value
#50
DocKDE
closed
3 years ago
2
Parsing PDB file without header
#49
DocKDE
closed
3 years ago
2
Get information across hierarchies
#48
DocKDE
closed
3 years ago
3
SEQRES issues
#47
douweschulte
closed
3 years ago
0
Reassess the handling of Hetero atoms
#46
douweschulte
closed
3 years ago
1
Accept Hall symbols for symmetries
#45
douweschulte
closed
3 years ago
0
Standardize precision of floating points in mmCIF output
#44
douweschulte
closed
3 years ago
0
Support negative sequence numbers
#43
douweschulte
closed
3 years ago
0
Conformer copy incorrect occupancy
#42
douweschulte
closed
3 years ago
0
Document what is supported in open/save
#41
douweschulte
closed
3 years ago
0
Generate data appropriate to strictnesslevel in save
#40
douweschulte
closed
3 years ago
0
Create continuous benchmarks
#39
douweschulte
closed
3 years ago
2
Add ENDMDL records
#38
douweschulte
closed
3 years ago
0
Test another remove_child method
#37
douweschulte
closed
3 years ago
1
Detect overlapping atoms in validation
#36
douweschulte
closed
3 years ago
1
Save 21.4MB in published crate by adding an include directive to manifest
#35
Byron
closed
3 years ago
1
Detect number overflows on save
#34
douweschulte
closed
3 years ago
1
Add lookup functions for elementary data on Atoms
#33
douweschulte
closed
3 years ago
1
Add a join on PDB (or extend?)
#32
douweschulte
closed
3 years ago
0
Have a good name, and publish!
#31
douweschulte
closed
3 years ago
1
replace char/str/string with u8/[u8]/Vec<u8>
#30
TianyiShi2001
closed
2 years ago
0
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