REQUIRED PYTHON PACKAGES:
pytorch, rdkit

once the required packages are installed in the current environment,to run the software, issue the command

python3 generate.py SMILES identifier requiredMols positions

from the folder where the software is located, where:
- SMILES is the input SMILES devoid of stereochemical information
- identifier is the unique name assigned to the run
- requiredMols is the number of valid and unique molecules desired in output
- positions is a comma separated list enclosed in squadre brackets of the position where a substitution is desired.

the output will be written in the file outputs/identifier.csv and will contain the valid and unique SMILES of the output molecules. It is possible that the number of generated molecules.