{ "info": { "author": "Martino Bertoni", "author_email": "martino.bertoni@irbarcelona.org", "bugtrack_url": null, "classifiers": [ "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 2", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.7" ], "description": "# Signaturizer\nGenerate Chemical Checker signatures from molecules SMILES.\n\n# Install\n\n```\npip install signaturizer\n```\n\n# Example\n```python\nfrom signaturizer import Signaturizer\n# load the bioactivity space predictor\nsign = Signaturizer('A1')\n# prepare a list of SMILES strings\nsmiles = ['C', 'CCC']\n# run prediction\nresults = sign.predict(smiles)\n# or save results as H5 file\nresults = sign.predict(smiles, 'destination.h5')\n```\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/cicciobyte/signaturizer", "keywords": "signaturizer package", 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