# Standardization of structural inputs

This is done using modules of the MolVS package, a molecule validation and standardization tool, written in
Python. (<https://molvs.readthedocs.io/en/latest/>)

## Running the script

### Requirements

To do: make requirements files (mainly needs rdkit, molvs). Note that the molvs **input**.py file needs to be mannually
modified to launch the function we call in the script (see script)

## fragment.py

in /Users/USERNAME/opt/anaconda3/lib/python3.7/site-packages/molvs/ needs to be replaced with the version present in
this folder
