HSR-Paper-repository

This repository collects the scripts used to generate results shown in the HSR paper (TODO:Link).

Getting Started

Environment Setup

Before running any experiments, make sure to create the appropriate conda environment by running the following command:

conda env create -f environment.yml
conda activate HSR_results

You can test the correct build by running:

hsr -v

Run experiments

This repository includes several folders containing data and scripts to reproduce the results presented in the HSR paper[TODO:link to paper].

To run any experiment move to the respective folder:

cd folder_name

and follow the instructions provided there.

REQUIREMENT : To run the DUD-E experiments you need to download the default DUD-E database and move it to the DUD-E folder.

Additional files

• usr.py: in-house implementation of the Ultrafast Shape Recognition (USR) method
• csr.py: in-house implementation of the Chiral Shape Recognition (CSR) method
• usr_optiso.py: in-house implementation of the USR:OptIso method
• perturbations.py: scripts collecting diffferent functions to perform trasformations such as
  • Translation of molecule coordinates
  • Rotations of molecule coordinates
  • Reflection of molecule coordinates (used to generate enantiomers)
  • Scaling
  • Permutation
  • etc...