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diegozea committed Jul 9, 2024
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## Features

- [**Read and parse**](@ref Read-and-parse-PDB-files) PDB and PDBML files.
- [**Read and parse**](@ref Read-and-parse-PDB-files) mmCIF, PDB, and PDBML files.
- Download structures from the PDB and AlphaFold databases.
- Calculate distance and contacts between atoms or residues.
- Determine interaction between residues.

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## Retrieve information from PDB database

This module exports the `downloadpdb` function, to retrieve a PDB file from
[PDB database![](./assets/external-link.png)](http://www.rcsb.org/pdb/home/home.do). This
function downloads a gzipped `MMCIFFile` file, which could be easily read it with MIToS
by default, but you are able to determine the `format` as `PDBFile` if you want it.
[PDB database![](./assets/external-link.png)](http://www.rcsb.org/pdb/home/home.do).
By default, this function downloads a gzipped mmCIF file (`format=MMCIFFile`), which could
be easily read by MIToS. You are able to determine the `format` as `PDBFile` if you want to
download a PDB file instead.

```@example pdb_io
using MIToS.PDB
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getpdbdescription("1IVO")
```

## Retrieve information from AlphaFold database

This module provides functions to download and query protein structures from AlphaFold DB.

The `download_alphafold_structure` function downloads the structure file, in mmCIF format
by default, for a given UniProt Accession ID. You can set `format` to `PDBFile` to download
a PDB file instead.

```@example alphafold_io
using MIToS.PDB
# Get the structure for the human insulin
file = download_alphafold_structure("P01308")
```

If you need more information about that entry, you can use the `query_alphafolddb` function.
The `query_alphafolddb` function returns an `JSON3.Object` that works like a dictionary.

```@example alphafold_io
json_result = query_alphafolddb("P01308")
```

You can access the information in the `JSON3.Object` using the keys. For example, to get
the URL to the PAE matrix image:

```@example alphafold_io
pae_image_url = json_result["paeImageUrl"]
```

## [Read and parse PDB files](@id Read-and-parse-PDB-files)

This is easy using the `read_file` and `parse_file` functions, indicating the filename and the
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