Exemplos de Inchi em Python

Exemplo n.º 1

Arquivo: load_from_cir.py Projeto: chemicalcreatures/inchiresolver

def run():
    for id in xrange(1,10000):
        print id
        identifiers = fetch_inchi_for(id)
        print identifiers
        if identifiers:
            inchikey, inchistring = identifiers
            try:
                inchi = Inchi()
                inchi.add_key_and_string(inchikey, inchistring)
            except IntegrityError as e:
                print e
                print "Skipped"
                pass

Exemplo n.º 2

Arquivo: dbtest.py Projeto: chemicalcreatures/inchiresolver

def run():

    inchikey = InChIKey("InChIKey=ASYNRYMUTXBXSQ-WXRBYKJCSA-N")
    print inchikey.element['version']
    print inchikey.element
        
    inchi = Inchi()
    inchi.add_key(inchikey=inchikey)
    
    
    inchi_store = Inchi(block1='BSYNRYMUTXBXSQ', block2='ZXRBYKJCSA', block3='N', version='1')
    inchi_store.save()
    print inchi.id
    print(Inchi.objects.all())