Hello PyMOL users, I'm creating an export routine for a third party application we release that allows PyMOL to read results from our analyses such that data can be overlaid onto 3D structures rendered by PyMOL. Basically I'm creating a script where I'm assigning some data to arbitrary atom properties, for example:
alter /1LPH//A/5, properties["lispro_5min"]=0.40 alter /1LPH//A/5, properties["insulin_5min"]=0.55 alter /1LPH//A/6, properties["lispro_5min"]=0.42 alter /1LPH//A/6, properties["insulin_5min"]=0.48 Now one really neat thing I noticed was if I do a None assignment for any given property: alter /1LPH//A, properties["lispro_5min"]=None I can then select these properties for coloring operations via the Spectrum command in the GUI. This is fantastic by the way, as it will allow users not familiar with the command line at least some level of access to the imported data. Without the None assignment, the properties aren't visible in the context menu, I suspect because the data I'm populating is sparse (not every residue has data)-- confirmation on this would be appreciated. As I'm a novice PyMOL user, I have a few other questions: Is assigning data to arbitrary properties "OK", or is there a preferred other method? I'll point out I'm working with multi-dimensional data, so simply replacing the b-factor data (for example) is not an option as I'll have several sets of data to associated with any residue. Am I able to use these properties to form selections? For example, I'd like to be able to select any residues where a given property remains None, but I can't seem to build the proper selection expression. Thank you all, Michael Michael Eggertson, Ph.D. Senior Research Chemist Instrument Research Group [T] 508 482 2596 [F] 508 482 3625 [W] www.waters.com [E] michael_eggert...@waters.com Waters Corporation 34 Maple Street Milford MA 01757 USA =========================================================== The information in this email is confidential, and is intended solely for the addressee(s). Access to this email by anyone else is unauthorized and therefore prohibited. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited and may be unlawful. ===========================================================
<<image/gif>>
------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk
_______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
