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Cargo.lock

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Cargo.toml

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[package]
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name = "haddock-restraints"
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version = "0.7.0"
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version = "0.7.1"
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edition = "2021"
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description = "Generate restraints to be used in HADDOCK"
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license = "MIT"
@@ -20,11 +20,11 @@ categories = ["science::bioinformatics", "science"]
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rust-sasa = "0.2"
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serde = { version = "1.0", features = ["derive"] }
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serde_json = "1.0"
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pdbtbx = "0.12.0"
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rand = "0.8.4"
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pdbtbx = "0.12"
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rand = "0.8"
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kd-tree = "0.6.0"
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clap = { version = "4.5", features = ["derive"] }
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nalgebra = "0.33.0"
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itertools = "0.14.0"
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pdb-handler = ">=0.1.2"
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nalgebra = "0.33"
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itertools = "0.14"
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pdb-handler = ">=0.1"
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tempfile = "3.12"

src/structure.rs

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@@ -577,6 +577,7 @@ pub fn get_atoms_from_resnumbers(pdb: &PDB, selection: &[isize]) -> Vec<Atom> {
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/// - The PDB is parsed with `pdbtbx::StrictnessLevel::Loose` to allow for some flexibility in the input format.
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/// - Any warnings generated during parsing are discarded. If you need to handle warnings,
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/// consider modifying the function to return them along with the PDB structure.
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#[allow(deprecated)]
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pub fn load_pdb(input_pdb: &str) -> Result<PDB, Vec<PDBError>> {
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let processed_buf = process_pdb(input_pdb);
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