Metadata-Version: 1.2
Name: StructureFingerprint
Version: 1.25
Summary: UNKNOWN
Home-page: https://github.com/dcloudf/MorganFingerprint
License: LGPLv3
Description: Molecules and CGR's fingerprints
        --------------------------------
        
        Library provides transformers of molecules and CGR's into features.
        
        * Pure python code
        * Sklearn like API. Pipelines supported.
        * Linear fingerprints
        * Morgan fingerprints
        * Linear features lists
        * Morgan features lists
        
        Install
        -------
        
            pip install StructureFingerprint
        
        Example
        -------
        
            import numpy as np
            from CGRtools import smiles
            from StructureFingerprint import LinearFingerprint, MorganFingerprint
        
            lfp = LinearFingerprint()  # Sklearn-like transformer
            mol = smiles('CN(C)C=O')
        
            print(lfp.transform([mol]))  # array. Can be used in sklearn estimators
            print(lfp.transform_bitset([mol]))  # active bits indexes
        
            print(set(np.where(lfp.transform([mol])==1)[1]) == set(lfp.transform_bitset([mol])[0]))
        
            print(lfp.transform_hashes([mol]))  # hashes of fragments
        
Platform: UNKNOWN
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Requires-Python: >=3.6.0
