ctpy 0.0.1

chemicaltagger for python

ChemicalTaggerPy

这是一个调用中科大校内网ChemicalTagger REST-API的包

from ctpy import ChemicalTagger
sent = 'To a stirred solution of 4-hydroxypiperidine (0.97 g, 9.60 mmol) in anhydrous dimethylformamide (20 mL) at 0°C was added 1-(bromomethyl)-4-methoxybenzene (1.93 g, 9.60 mmol) and triethylamine (2.16 g, 21.4 mmol).'
mols = ChemicalTagger.sentence_to_mols(sent)

# mols: [{'name': '4-hydroxypiperidine', 'smiles': 'OC1CCNCC1'}, 
#        {'name': 'dimethylformamide', 'smiles': 'CN(C=O)C'},
#        ...]