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Adrian Schreyer revised this gist
Jan 11, 2013 . 1 changed file with 91 additions and 1 deletion.There are no files selected for viewing
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters. Learn more about bidirectional Unicode charactersOriginal 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) # 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']]} -
Adrian Schreyer created this gist
Jan 11, 2013 .There are no files selected for viewing
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters. Learn more about bidirectional Unicode charactersOriginal 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)