semvec/pypi-packages huggingface dataset:
pymissense 1.2.0
PyMissense create the plot and modified pdb as shown in the AlphaMissense Paper

[![DOI](https://zenodo.org/badge/697276360.svg)](https://zenodo.org/badge/latestdoi/697276360)

# pymissense
PyMissense generates the pathogenicity plot and modified pdb as shown in the [AlphaMissense paper](https://www.science.org/doi/10.1126/science.adg7492) for custom proteins.

## What it does

AlphaMissense allows you to identify regions in your amino acid chain that are critical for protein function. This script does two things:

1. It generates a plot similar to [Figure 3D](https://www.science.org/doi/10.1126/science.adg7492#F3) of the [AlphaMissense paper](https://www.science.org/doi/10.1126/science.adg7492)

   <img src="resources/img/3d.png" width="400">



2. It generates a modified PDB file where the temperature factor (bfactor) is replaced by the pathogenicity predicted by AlphaMissense, allowing the effect to be visualised with Chimerax, as in [Figure 3E](https://www.science.org/doi/10.1126/science.adg7492#F3) of the paper:

   <img src="resources/img/3e.jpeg" width="400">

## How to install

```
pip install pymissense
```
    
## How to use it

General usage is:
```
usage: pymissense[-h] [--tsv TSV] [--pdbpath PDBPATH] [--maxacid MAXACID] uniprot_id output_path

AlphaMissense plot and pdb generator

positional arguments:
  uniprot_id         UNIPROT ID
  output_path        Output folder

options:
  -h, --help         show this help message and exit
  --tsv TSV          You can provide the path to the tsv file if you want to skip the download. (default: None)
  --pdbpath PDBPATH  If defined, it will write the pathogenicity as bfactor in that PDB. If its not defined or not existing it will instead download the alphafold predicted PDB (default: None)
  --maxacid MAXACID  Maximum squence number to use in the plot. (default: None)
```

You can give the optional argument `--pdbpath` if you want to use an experimental PDB, otherwise it will download the alphafold predicted PDB instead. With `--tsv` you can provide the decompressed AlphaMissense database, so that pymissense does not need to download it.

For example, to reproduce [Figure 3D](https://www.science.org/doi/10.1126/science.adg7492#F3) (the middle one) and generate the PDB shown in [Figure 3E](https://www.science.org/doi/10.1126/science.adg7492#F3) do:

```
wget https://files.rcsb.org/download/7UPI.pdb
pymissense Q9UQ13 out --maxacid 200 --pdbpath 7upi.pdb 
```

Note that only the first 200 amino acids are shown in the plots and the pathogenicity is shown with the experimental PDB `7upi`.

## Contributions

This script was developed in collaboration with Tobias Raisch
pythonUtilitiesProject 0.1.3
Utilities used for the german supermarket web scrapping project
Requires Python: >=3.6

# PythonUtilitiesProject

Utilities used for the german supermarket web scrapping project

## Python environment setup
In the root directory of the project setup python virtual environment using virtualenv
>  python3 -m virtualenv .venv

Start the virtualenv using
> source .venv/bin/activate

Install python libraries
> pip install -r requirements.txt

## Testing the application
To test the application
> python3 -m pytest tests

## Build the module
To build the application you can run
> python3 setup.py sdist
this will generate a dist folder containing a `.tar.gz` file.

You can also use the build added from `requirements.txt`. To use this, run
> python3 -m build
this generates an additional `.whl` file in the dist folder