Each molecule has the _Name I gave it.
Thank you for suggesting to interleave molecule indexes (or names)
with warning messages redirected to unbuffered stderr. It works.
I will use the trick together with Lukas (Thanks!) idea of redirecting
stderr
for in-script processing.
All the best,
Jean-Marc
Le 21/01/2019 à 21:04, Dimitri Maziuk via Rdkit-discuss a écrit :
On 1/21/19 1:42 PM, Jean-Marc Nuzillard wrote:
sys.stderr.write("Bad: %s\n" % (mol.GetProp("_Name"),))
I know which bond has a problem but I still do not know in which molecule.
Are you sure they all have _Name's? I'd just print the count outside of
the try/catch block and ignore ones not followed by the warning message.
(And run with #!/usr/bin/python -u and/or flush sys.stdout/stderr on
every iteration for good measure.)
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Jean-Marc Nuzillard
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Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
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51687 REIMS Cedex 2
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Tel : 03 26 91 82 10
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http://www.univ-reims.fr/LSD/
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