xinyue123-q's repositories
Python-based-polymer-unit-recognition-script-PURS-2.0
1.The polymer-units(repeating units) are identified from the SMILES code of the polymer
Python-based-polymer-unit-recognition-script-PURS-
PURS provides the following functions: 1. Polymer-units in a series of SMILES are identified. 2. Establish a database based on polymer-units of input data. 3. Classify the polymer-Unit in the database and provide the structure file of polymer-Unit. 4. Generate polymer-unit molecular fingerprints that can be used for machine learning eigenvalues.