A software that assign the head and tail of polymers.
- Download the code file to your desired directory and unzip it.
To create the working environment run:
conda env create
GAMESS is also a requirement. This software was developed to use GAMESS version 2020-R2-pgiblas
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If the user wants to provide the reaction smiles: The csv file should have two columns: 'name', 'reaction'
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If the user wants to provide the monomer: The csv file should have two columns: 'name', 'monomers_list'
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The main.py file has all the steps needed to run the code.
To run the code, type at your terminal:
python main.py [data]
More information about the functions can be found at the HeadTailAssign module
Be aware that the Find Monomer method works better with FingerprintSimilarity() metric set to AllBitSimilarity, please change the metric at: 'rdkit\DataStructs_init_.py'
Add copolymerizations with products separated by '.'
- Author: Brenda Ferrari