yo Folks,
You cannot use exception handling for this - as the molecule-input methods
do not throw exceptions. You can see this with:
#!/usr/bin/env python
import rdkit
from rdkit import Chem
try:
print 1
Chem.MolFromSmiles('XXX')
print 2
except Exception as msg:
print 3
prin
Hi JP,
Unfortunately this is a gap in the RDKit's logging functionality. There's
really no way to do this at the moment without starting your python job in
another process and capturing its output to stderr.
There is a "todo" item to switch to using a better logging solution in the
c++ backend, b
Hi JP,
I think you can use try and catch ,
try:
throws()
return 0
except Exception, err:
sys.stderr.write('ERROR: %s\n' % str(err))
return 1
Hope this helps.
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Cheminformatics an
see:
https://docs.python.org/2/tutorial/errors.html
import rdkit
from rdkit import Chem
try:
Chem.MolFromSmiles('XXX')
except Exception as msg:
(do something here e.g. pring msg)
pozdrawiam
Adrian
2015-01-23 14:58 GMT+01:00 JP :
>
> Yo RDKitters,
>
> I am stuck on something so basic, it
Yo RDKitters,
I am stuck on something so basic, its embarrassing. But for the life of me
I cannot figure it out on my own. This is probably more of a python
question than an RDKit one.
I want to capture the RDKit warning/error message from python. e.g.
>>> import rdkit
>>> from rdkit import C
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