Installation

To install this modules please clone this repository and install it using the following commands.

git clone HanaJaafari/Frustratometer
cd Frustratometer
conda install -c conda-forge --file requirements.txt
pip install -e .

A clean python environment is recommended.

Optional Dependencies

Installing pydca

pydca is an optional dependency that enables the calculation of DCA Potts Models from multiple sequence alignments. To install pydca, follow these steps:

Clone the pydca Repository Use Git to clone the repository to your local machine:
```
git clone https://github.com/cabb99/pydca.git
```
Enter the Repository Directory Change into the directory of the cloned repository:
```
cd pydca
```
Install with pip You can install the package in editable mode using pip. This method is recommended as it makes the package easy to update:
```
pip install -e .
```
Alternatively, if the repository provides a shell script for installation, you can run:
```
./install.sh
```

Installing pdbfixer

pdbfixer is an optional dependency used for fixing incomplete pdbs. They are usually installed from the conda-forge channel. To install these packages, run the following command:

conda install -c conda-forge openmm pdbfixer