{ "info": { "author": "Dr. Ramil Nugmanov", "author_email": "stsouko@live.ru", "bugtrack_url": null, "classifiers": [ "Environment :: Plugins", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)", "Operating System :: OS Independent", "Programming Language :: Python", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3 :: Only", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Information Analysis", "Topic :: Software Development", "Topic :: Software Development :: Libraries", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "CGRTools\n========\nTools for processing of reactions based on Condensed Graph of Reaction (CGR) approach.\n\nBasic opertions:\n - Read /write /convert formats MDL .RDF and .SDF, SMILES, .MRV\n - Standardize reactions and valid structures checker.\n - Produce CGRs.\n - Perfrom subgraph search.\n - Build /correct molecules and reactions.\n - Produce template based reactions.\n \nINSTALL\n=======\n\nLinux Debian based\n==================\n\n* Install python3.7, virtualenv and git\n\n ```\n sudo apt install python3.7 python3.7-dev git python3-virtualenv\n ```\n \n* Create new environment and activate it.\n\n ```\n virtualenv -p python3.7 venv\n source venv/bin/activate\n ```\n\nMac\n===\n* Install python3.7 and git using [brew]()\n\n ```\n brew install git\n brew install python3\n ```\n \n* Install virtualenv.\n\n ```\n pip install virtualenv\n ```\n\n* Create new environment and activate it.\n\n ```\n virtualenv -p python3.7 venv\n source venv/bin/activate\n ```\n \nWindows\n=======\n\n* Install python3.7 and git using [Chocolately]()\n\n ```\n choco install git\n choco install python3\n ```\n \n* Install virtualenv.\n\n ```\n pip install virtualenv\n ```\n\n* Create new environment and activate it.\n\n 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