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def molekul(smiles):
with open (smiles, "r") as molekuldatei:
molekul=molekuldatei.readline()
molekul("molekul.smiles")
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def molekul(smiles):
with open (smiles, "r") as molekuldatei:
molekul=molekuldatei.readline()
molekul("molekul.smiles")
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import molekul
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from molekultools import *
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sekura@sekura-GA-MA770-UD3:~$ python
Python 2.7.3 (default, Aug 1 2012, 05:16:07)
[GCC 4.6.3] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> def molekul(smiles):
... with open (smiles, "r") as molekuldatei:
... a=molekuldatei.readline()
...
>>> molekul("molekul.smiles")
>>> a
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
NameError: name 'a' is not defined
>>>
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>>> for i in [1, 2, 3]:
... print i
...
1
2
3
>>> i
3
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def molekul(smiles):
with open (smiles, "r") as molekuldatei:
a=molekuldatei.readline()
return a.decode("utf-8-sig").encode("ascii").replace("\n","")
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import re
def fgruppe(pattern, string):
for gruppe in re.finditer(pattern, string):
return gruppe.start()
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Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "open.py", line 2, in fgruppe
NameError: global name 're' is not defined
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import re
def fgruppe(pattern, string):
for gruppe in re.finditer(pattern, string):
return gruppe.start()
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import re
def fgruppe(pattern, string):
carboxy=[]
for match in re.finditer(pattern, string):
carboxy.append(match.start())
return carboxy