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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) | |
# 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']]} |
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