Skip to content

Assigns the head and tail atom position in a monomeric unit or in a polymerization reaction, both represented in SMILES string format

License

Notifications You must be signed in to change notification settings

IBM/HeadTailAssign

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

3 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Head and Tail assignment

A software that assign the head and tail of polymers.

Documentation

Installation

  • 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

Running the script

  • If the user wants to provide the reaction smiles: The csv file should have two columns: 'name', 'reaction'

  • If the user wants to provide the monomer: The csv file should have two columns: 'name', 'monomers_list'

  • 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


Observations

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 '.'


Authorship

  • Author: Brenda Ferrari

About

Assigns the head and tail atom position in a monomeric unit or in a polymerization reaction, both represented in SMILES string format

Resources

License

Stars

Watchers

Forks

Packages

No packages published

Languages