Metadata-Version: 2.1
Name: rxnmapper
Version: 0.1.1
Summary: Reaction atom-mapping from transfomers
Home-page: https://github.com/rxn4chemistry/rxnmapper
Author: RXNMapper team
Author-email: phs@zurich.ibm.com, benjamin.hoover@ibm.com
License: MIT
Description: # Unsupervised attention-guided atom-mapping
        
        ## Installation instructions
        
        ### From Conda
        
        ### From Pip
        
        Unfortunately, `rdkit` is not supported on pip, which makes this a slightly more involved process.
        
        ### From github
        
        ```console
        conda create -n rxnmapper python=3.6 -y
        conda activate rxnmapper
        conda install -c rdkit rdkit
        pip install git+https://github.ibm.com/PHS/rxnmapper.git
        ```
        
        ### For development
        You can install the environment for local development using the following:
        
        ```console
        conda env create -f environment.yml
        conda activate rxnmapper
        pip install -e .
        pip install -r requirements.txt
        ```
        
        ## Usage
        
        ### Basic usage
        
        ```
        from rxnmapper import RXNMapper
        rxn_mapper = RXNMapper()
        rxns = ['CC(C)S.CN(C)C=O.Fc1cccnc1F.O=C([O-])[O-].[K+].[K+]>>CC(C)Sc1ncccc1F', 'C1COCCO1.CC(C)(C)OC(=O)CONC(=O)NCc1cccc2ccccc12.Cl>>O=C(O)CONC(=O)NCc1cccc2ccccc12']
        results = rxn_mapper.get_attention_guided_atom_maps(rxns)
        ```
        The results contain the mapped reactions and confidence scores:
        ```
        [{'mapped_rxn': 'CN(C)C=O.F[c:5]1[n:6][cH:7][cH:8][cH:9][c:10]1[F:11].O=C([O-])[O-].[CH3:1][CH:2]([CH3:3])[SH:4].[K+].[K+]>>[CH3:1][CH:2]([CH3:3])[S:4][c:5]1[n:6][cH:7][cH:8][cH:9][c:10]1[F:11]',
          'confidence': 0.9565619900376546},
         {'mapped_rxn': 'C1COCCO1.CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][O:5][NH:6][C:7](=[O:8])[NH:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12.Cl>>[O:1]=[C:2]([OH:3])[CH2:4][O:5][NH:6][C:7](=[O:8])[NH:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12',
          'confidence': 0.9704424331552834}]
        ```
        
        ### Testing
        
        You can run the examples above with the test suite as well:
        
        1. `pip install -r dev_requirements.txt` 
        2. `pytest tests` from the root 
        
        ## Examples
        
        To learn more see the [examples](./examples).
        
        ## Data 
        
        Data can be found at: https://ibm.box.com/v/RXNMapperData
        
        
Platform: UNKNOWN
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Description-Content-Type: text/markdown
