Hi all,
I have encountered the following problem :
Traceback (most recent call last):
File "glmap.py", line 11, in
matches = mol.GetSubstructMatches(skel)
Boost.Python.ArgumentError: Python argument types in
Mol.GetSubstructMatches(Mol, str)
did not match C++ signature:
GetSubs
Sure, it works!
Thanks, Greg.
Jean-Marc
Le 14/12/2016 à 17:43, Greg Landrum a écrit :
Hi Jean-Marc,
The answer is in the error message, once you know how to read it,
which isn't really trivial:
On Wed, Dec 14, 2016 at 5:35 PM, Jean-Marc Nuzillard
mailto:jm.nuzill...@univ-reims.fr>> wrote:
Hi Jean-Marc,
The answer is in the error message, once you know how to read it, which
isn't really trivial:
On Wed, Dec 14, 2016 at 5:35 PM, Jean-Marc Nuzillard <
jm.nuzill...@univ-reims.fr> wrote:
>
> Traceback (most recent call last):
>File "glmap.py", line 11, in
> matches = mol.Get
I am sorry for being off-topic. I would like to ask if anyone can suggest
me any good python API that calculates protein-ligand structure interaction
fingerprints as bit arrays. Preferably open source so I can incorporate it
into my own code.
thanks
Thomas
--
===
Hello all:
This might be another FAQ but here it goes.
I am wondering if there is a convenient way to output those structures
throwing errors.
BTW, the molecules were sanitized.
As always, any input is highly appreciated.
Markus
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