Metadata-Version: 2.1
Name: BSMILES
Version: 0.0.1
Summary: transformation between smiles and bsmiles
Home-page: https://github.com/LUJUANJUAN/BSMILES
Author: lu
Author-email: lu@gmail.com
License: UNKNOWN
Description: # transformation between smiles and bsmiles
        All chemical molecules can be represented by SMILES notation. But from SMILES notation, can not seperate molecules into fragments directly. Here I create a new notation called BSMILES which is easier to check each fragment.
        
        Example:
        
          SMILES notation: O(=C1CSC(c4ccccn4)N(c2ccc3c(cccc3)c2)1)   
          
          BSMILES notation: O{0=C!CSCN!{4c%ccc!c(cccc!)c%}{3c!ccccn!}}
          
          ## how to convert SMILES to BSMILES
            from BSMILES.BSMILES import encode 
        
             bsmiles = encode(smiles)
        
          ## how to convert BSMILES back to SMILES
            from BSMILES.B_to_smiles import convertB 
        
            smiles = convertB(bsmiles)
        
          ## how to get fragments from BSMILES notation
          1. input one file then got one output file
            from BSMILES.B_to_smiles import bsmiles_to_frag 
        
            inputfile_name ="bsmiles"
            outputfile_name="fragment"
            bsmiles_to_frag(inputfile_name,outputfile_name)
        
          2. input one bsmiles string return two vectors, the second one contains fragments.
            from BSMILES.B_to_smiles import getFragments
            
            bsmiles = "any_kind_of_bsmiles"
            visited = []#contain all unique fragments from bsmiles
            fragments = []#contain all fragments
            visited,bsmiles = getFragments(visited,bsmiles)
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
