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        "author": "Ohkawa Kazufumi",
        "author_email": "kerolinq@gmail.com",
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        "classifiers": [
            "Development Status :: 2 - Pre-Alpha",
            "License :: OSI Approved :: MIT License",
            "Operating System :: MacOS :: MacOS X",
            "Operating System :: POSIX",
            "Programming Language :: Python",
            "Topic :: Scientific/Engineering :: Chemistry"
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        "description": "============\n pychembldb\n============\n\n`pychembldb` is a Python interface for ChEMBLdb\n\nRequirements\n------------\n* Python 2.7 or later (not support 3.x)\n* MySQL-python >= 1.2.4 or psycopg2 >= 2.5.1\n* SQLAlchemy >= 0.8.0b2\n\nChEMBLdb\n~~~~~~~~\n\n* pychembldb-0.1.x support chembl_14\n* pychembldb-0.2.x support chembl_15 and chembl_16\n* pychembldb-0.3.x support chembl_17,18,19\n\nSetup\n-----\n\nInstall\n~~~~~~~\n\n::\n\n    pip install pychembldb\n\nor install from github\n\n::\n\n    git clone https://github.com/kzfm/pychembldb.git\n    cd pychembldb\n    sudo python setup.py install\n\nSetting up engine_url\n~~~~~~~~~~~~~~~~~~~~~\n\nif you change engine_url, you should set CHEMBL_URI environment variable (default:mysql://root@localhost/chembl_18)\n\nex) PostgreSQL\n\n::\n\n    export CHEMBL_URI=\"postgresql+psycopg2://localhost/chembl_18\"\n\n    or\n\n    export CHEMBL_URI=\"postgresql+psycopg2://USER:PASSWORD@localhost/chembl_18\"    \n\n\nBasic Usage\n-----------\n\n::\n\n    from pychembldb import *\n    for target in chembldb.query(Target).filter_by(pref_name=\"Tyrosine-protein kinase ABL\"):\n        for assay in target.assays:\n            for activity in assay.activities:\n                print activity.published_value, activity.compound.molecule.structure.standard_inchi_key\n\nExamples\n--------\n\nfilter activities and compound structures by Target(Protein).\n\n::\n\n    from pychembldb import *\n    for target in chembldb.query(Target).filter_by(pref_name=\"Tyrosine-protein kinase ABL\"):\n        for assay in target.assays:\n            for activity in assay.activities:\n                print activity.published_value, activity.compound.molecule.structure.standard_inchi_key\n\nSearch activities and compound structures from Journal-ID(doi).\n\n::\n\n    for journal in chembldb.query(Doc).filter_by(doi=\"10.1016/S0960-894X(01)80693-4\"):\n        for assay in journal.assays:\n            for activity in assay.activities:\n                print activity.published_value, activity.compound.molecule.structure.standard_inchi_key\n\nGet SMILES from Molecule synonyms.\n\n::\n\n    chembldb.query(MoleculeSynonym).filter_by(synonyms=\"Gleevec\").first().molecule.structure.canonical_smiles\n    # 'CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1'\n\nCount the number of MedChem Friendly Compounds.\n\n::\n\n    chembldb.query(CompoundProperty).filter_by(med_chem_friendly='Y').count()\n\nSee also.\n\n* http://docs.sqlalchemy.org/en/rel_0_8/orm/tutorial.html\n* ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/chembl_18_erd.png\n\nHistory\n-------\n\n0.3.6 (2014-09-02)\n~~~~~~~~~~~~~~~~~~\n* Support ChEMBLdb 19\n\n0.3.4 (2014-06-07)\n~~~~~~~~~~~~~~~~~~\n* Update document\n* Support ATC Classifications\n\n0.3.3 (2014-06-06)\n~~~~~~~~~~~~~~~~~~\n* Support ChEMBLdb 18\n\n0.3.2 (2014-01-13)\n~~~~~~~~~~~~~~~~~~\n* Fix bug\n\n0.3.1 (2013-12-17)\n~~~~~~~~~~~~~~~~~~\n* Support ChEMBLdb 17\n\n0.2.1 (2013-06-15)\n~~~~~~~~~~~~~~~~~~\n* Support ChEMBLdb 16\n\n0.2.0 (2013-02-03)\n~~~~~~~~~~~~~~~~~~\n* Support ChEMBLdb 15\n\n0.1.1 (2013-01-29)\n~~~~~~~~~~~~~~~~~~\n* Several bug fixes\n* Add synonyms relation\n\n0.1 (2013-01-29)\n~~~~~~~~~~~~~~~~~~\n* first release",
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