I can confirm that removing the conditional compilation directive
#ifdef RDK_BUILD_DESCRIPTORS3D
(and the corresponding #endif)
from PMI.h allows compilation without having to worry about the
-DRDK_BUILD_DESCRIPTORS3D directive. I think this is a worthwhile change.
Any thoughts about the numerical
Dear all,
This year's RDKit UGM will take place in Berlin from 20-22 September. Our
hosts/organizers will be Andrea Volkamer and Gerhard Wolber.
A formal announcement with more details and a registration link will come
in the next month or so, but please go ahead and mark your calendars so
that y
Hello All
I am getting strange behaviour for mols passed into multiprocessing Pools.
I am finding that all of the SD properties for the mol seem to disappear
within the worker process. In the following, I am attempting to retrieve
the 'ChemDiv_IDNUMBER' property from a series of mols. When doing
By default, normal molecules don't pickle properties. The pickling is used to
transfer mols in Python multiprocessing.
Wrapping them in a PropertyMol should solve the issue:
http://www.rdkit.org/Python_Docs/rdkit.Chem.PropertyMol.PropertyMol-class.html
Brian Kelley
> On Jan 13, 2017, at
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