{ "info": { "author": "Noel M O'Boyle", "author_email": "noel@nextmovesoftware.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 5 - Production/Stable", "Intended Audience :: Developers", "Natural Language :: English", "Operating System :: OS Independent", "Programming Language :: Python" ], "description": "DeepSMILES\n==========\n\nThis Python module can convert well-formed SMILES (that is, as writen by a cheminformatics toolkit) to DeepSMILES. It also does the reverse conversion.\n\nInstall the latest version with::\n\n pip install --upgrade deepsmiles\n\nDeepSMILES is a SMILES-like syntax suited to machine learning. Rings are indicated using a single symbol instead of two, while branches do not use matching parentheses but rather use a right parenthesis as a 'pop' operator.\n\nFor example, benzene is `c1ccccc1` in SMILES but `cccccc6` in DeepSMILES (where the `6` indicates the ring size). As a branch example, the SMILES `C(Br)(OC)I` can be converted to the DeepSMILES `CBr)OC))I`. For more information, please see the corresponding preprint.\n\nThe library is used as follows:\n\n.. code-block:: python\n\n import deepsmiles\n print(\"DeepSMILES version: %s\" % deepsmiles.__version__)\n converter = deepsmiles.Converter(rings=True, branches=True)\n print(converter) # record the options used\n\n encoded = converter.encode(\"c1cccc(C(=O)Cl)c1\")\n print(\"Encoded: %s\" % encoded)\n\n try:\n decoded = converter.decode(encoded)\n except deepsmiles.DecodeError as e:\n decoded = None\n print(\"DecodeError! 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