Shifted Inverse stereographic normal distribution

Installation

The package dependencies are stored in environments/isnd_code.yml. Create an environment as follows

conda env create -f environments/isnd_code.yml

Dataset generation

Further dependencies need to be installed to generate the datasets.

Install bgflow

git clone https://github.com/noegroup/bgflow.git
cd bgflow
python setup.py install

Install bgmol

git clone https://github.com/noegroup/bgmol.git
cd bgmol
python setup.py install

The data sets for alanine tetrapeptide can be generated executing

python -m isnd.data_generation.generate_data.py

Training

First activate the conda environment using

conda activatae isnd_code

To fit e.g. the alanine tetrapeptide data, run

python -m isnd.examples.fit_peptide

Evaluation

python -m isnd.utils.estimate_divergence