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@aschreyer
Last active December 10, 2015 23:49

Revisions

  1. Adrian Schreyer revised this gist Jan 11, 2013. 1 changed file with 91 additions and 1 deletion.
    92 changes: 91 additions & 1 deletion credimus-urllib2.py
    Original file line number Diff line number Diff line change
    @@ -4,4 +4,94 @@
    headers = {'Accept' : 'application/json'}
    req = urllib2.Request('http://marid.bioc.cam.ac.uk/credo/chemcomps/001', headers=headers)
    resp = urllib2.urlopen(req)
    jsondata = json.load(resp)
    jsondata = json.load(resp)

    # output
    {u'data': [7464,
    u'001',
    u'001',
    None,
    None,
    u'[(1S)-1-(3-phenylpropyl)-4-(3-pyridyl)butyl] (2R)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate',
    u'2001-11-06',
    u'2011-06-04',
    u'COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F',
    u'InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1',
    u'NBYCDVVSYOMFMS-VMPREFPWSA-N',
    624.715,
    45,
    35,
    52,
    2,
    1.48571,
    0,
    0,
    0,
    90,
    17,
    4,
    3,
    8,
    0,
    87.19,
    7.258,
    0.457143,
    1,
    0.142935,
    True,
    True,
    False,
    False,
    False,
    False,
    False,
    False,
    False,
    False,
    False,
    True,
    False],
    u'metadata': [[u'chem_comp_id', u'INTEGER'],
    [u'het_id', u'VARCHAR(3)'],
    [u'three_letter_code', u'VARCHAR(3)'],
    [u'replaced_by_het_id', u'VARCHAR(8)'],
    [u'nstd_parent_het_id', u'TEXT'],
    [u'iupac_name', u'TEXT'],
    [u'initial_date', u'DATE'],
    [u'modified_date', u'DATE'],
    [u'ism', u'TEXT'],
    [u'inchi', u'TEXT'],
    [u'inchikey', u'TEXT'],
    [u'mw', u'REAL'],
    [u'num_hvy_atoms', u'INTEGER'],
    [u'num_carbons', u'INTEGER'],
    [u'num_heteroatoms', u'INTEGER'],
    [u'num_halides', u'INTEGER'],
    [u'het_carb_ratio', u'REAL'],
    [u'formal_charge_count', u'INTEGER'],
    [u'formal_charge_sum', u'INTEGER'],
    [u'num_chiral_centers', u'INTEGER'],
    [u'num_bonds', u'INTEGER'],
    [u'num_rotors', u'INTEGER'],
    [u'num_ring_systems', u'INTEGER'],
    [u'num_aro_ring_systems', u'INTEGER'],
    [u'num_lipinski_hbond_acceptors', u'INTEGER'],
    [u'num_lipinski_hbond_donors', u'INTEGER'],
    [u'tpsa', u'REAL'],
    [u'xlogp', u'REAL'],
    [u'fraction_csp3', u'REAL'],
    [u'alerts', u'INTEGER'],
    [u'qed', u'REAL'],
    [u'has_std_atoms', u'BOOLEAN'],
    [u'has_butyl', u'BOOLEAN'],
    [u'is_solvent', u'BOOLEAN'],
    [u'is_nat_product', u'BOOLEAN'],
    [u'is_amino_acid', u'BOOLEAN'],
    [u'is_nucleotide', u'BOOLEAN'],
    [u'is_saccharide', u'BOOLEAN'],
    [u'is_block_buster', u'BOOLEAN'],
    [u'is_fragment', u'BOOLEAN'],
    [u'is_drug_like', u'BOOLEAN'],
    [u'is_lead', u'BOOLEAN'],
    [u'is_drug', u'BOOLEAN'],
    [u'is_approved_drug', u'BOOLEAN']]}
  2. Adrian Schreyer created this gist Jan 11, 2013.
    7 changes: 7 additions & 0 deletions credimus-urllib2.py
    Original file line number Diff line number Diff line change
    @@ -0,0 +1,7 @@
    import urllib2
    import json

    headers = {'Accept' : 'application/json'}
    req = urllib2.Request('http://marid.bioc.cam.ac.uk/credo/chemcomps/001', headers=headers)
    resp = urllib2.urlopen(req)
    jsondata = json.load(resp)