Re: [Rdkit-discuss] Missing Properties for Mol in Multiprocessing Pool

2017-01-13 Thread Brian Kelley
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

[Rdkit-discuss] Missing Properties for Mol in Multiprocessing Pool

2017-01-13 Thread Paul Novick
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

[Rdkit-discuss] Save the Date: 2017 RDKit UGM

2017-01-13 Thread Greg Landrum
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