pdbrust 0.4.0

A comprehensive Rust library for parsing and analyzing Protein Data Bank (PDB) files
Documentation 
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[[bench]]
harness = false
name = "parsing_benchmark"
path = "benches/parsing_benchmark.rs"

[dependencies.flate2]
optional = true
version = "1.0"

[dependencies.itertools]
version = "0.12"

[dependencies.nalgebra]
optional = true
version = "0.32"

[dependencies.rayon]
optional = true
version = "1.8"

[dependencies.reqwest]
features = ["json", "blocking"]
optional = true
version = "0.12"

[dependencies.serde]
features = ["derive"]
optional = true
version = "1.0"

[dependencies.serde_json]
optional = true
version = "1.0"

[dependencies.thiserror]
version = "1.0"

[dev-dependencies.codecov]
version = "0.4"

[dev-dependencies.criterion]
version = "0.5"

[dev-dependencies.proptest]
version = "1.4"

[dev-dependencies.tempfile]
version = "3.9"

[[example]]
name = "analysis_workflow"
path = "examples/analysis_workflow.rs"

[[example]]
name = "atom_interactive"
path = "examples/atom_interactive.rs"

[[example]]
name = "basic_usage"
path = "examples/basic_usage.rs"

[[example]]
name = "batch_processing"
path = "examples/batch_processing.rs"

[[example]]
name = "filtering_demo"
path = "examples/filtering_demo.rs"

[[example]]
name = "full_pdb_benchmark"
path = "examples/full_pdb_benchmark.rs"

[[example]]
name = "rcsb_workflow"
path = "examples/rcsb_workflow.rs"

[[example]]
name = "read_pdb"
path = "examples/read_pdb.rs"

[[example]]
name = "rust_benchmark"
path = "examples/rust_benchmark.rs"

[[example]]
name = "write_pdb"
path = "examples/write_pdb.rs"

[features]
analysis = ["filter", "descriptors", "quality", "summary"]
default = []
descriptors = []
filter = []
full = ["parallel", "geometry", "analysis", "rcsb", "gzip"]
geometry = ["nalgebra"]
gzip = ["flate2"]
parallel = ["rayon"]
quality = []
rcsb = ["reqwest", "serde", "serde_json"]
summary = ["descriptors", "quality"]

[lib]
name = "pdbrust"
path = "src/lib.rs"

[package]
authors = ["Hosein Fooladi <fooladi.hosein@gmail.com>"]
autobenches = false
autobins = false
autoexamples = false
autolib = false
autotests = false
build = false
categories = ["science", "parser-implementations", "data-structures"]
description = "A comprehensive Rust library for parsing and analyzing Protein Data Bank (PDB) files"
documentation = "https://docs.rs/pdbrust"
edition = "2024"
keywords = ["bioinformatics", "protein", "pdb", "structural-biology", "chemistry"]
license = "MIT"
name = "pdbrust"
readme = "README.md"
repository = "https://github.com/hfooladi/pdbrust"
resolver = "2"
rust-version = "1.85.0"
version = "0.4.0"

[package.metadata.docs.rs]
all-features = true

[package.metadata.maintenance]
status = "actively-developed"

[[test]]
name = "descriptors_tests"
path = "tests/descriptors_tests.rs"

[[test]]
name = "filter_tests"
path = "tests/filter_tests.rs"

[[test]]
name = "geometry_tests"
path = "tests/geometry_tests.rs"

[[test]]
name = "mmcif_tests"
path = "tests/mmcif_tests.rs"

[[test]]
name = "parsing_tests"
path = "tests/parsing_tests.rs"

[[test]]
name = "property_tests"
path = "tests/property_tests.rs"

[[test]]
name = "quality_tests"
path = "tests/quality_tests.rs"

[[test]]
name = "rcsb_tests"
path = "tests/rcsb_tests.rs"

[[test]]
name = "summary_tests"
path = "tests/summary_tests.rs"