Add columns to denote histogram of RMSD scores

[coleslaw481]

Modify get_list_of_stats() function to return a histogram of scores counts using RMSD of 2.5 as the bin. Also modify generate_overall_csv() to output these new values as new columns in both the summary.txt file and Overall*csv files.

Might need to think about how this can be tweaked by the user and how many bins to use.

[mkgilson]

Oops, I see this WILL appear as columns. Perfect! Except that, for a histogram, I'd use narrower bins, such as 1 Angstrom. I'm okay with jump from 2 to 3 Angstroms in the binning. (Do others agree?) best Mike On 5/5/2017 9:33 AM, Chris Churas wrote: Modify get_list_of_stats() function to return a histogram of scores counts using RMSD of 2.5 as the bin. Also modify generate_overall_csv() to output these new values as new columns in both the summary.txt file and Overall*csv files. Might need to think about how this can be tweaked by the user and how many bins to use. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub<#137>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AQEJQAGQdAOPlGDOJkQw9dMa5gZViQwXks5r209QgaJpZM4NSJPf>.

[coleslaw481]

I'm fine with 1. Will probably just add a command line option to celpprunner.py so the value can easily be adjusted.

[mkgilson]

Good idea. Thanks On 5/5/2017 10:04 AM, Chris Churas wrote: I'm fine with 1. Will probably just add a command line option to celpprunner.py so the value can easily be adjusted. — You are receiving this because you commented. Reply to this email directly, view it on GitHub<#137 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AQEJQFXtRxe9tTCkGNR2FHMYct8U1a8iks5r21ZxgaJpZM4NSJPf>.

[coleslaw481]

There should be 8 bins setup with the last bin all values greater.

[mkgilson]

thank you!

…

On 5/17/2017 10:47 AM, Chris Churas wrote: There should be 8 bins setup with the last bin all values greater. — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#137 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AQEJQPdzP0OEOYdOz3U7CaVyiOXYQly1ks5r6zKYgaJpZM4NSJPf>.

-- Michael K. Gilson, M.D., Ph.D. Professor, Skaggs School of Pharmacy and Pharmaceutical Sciences UC San Diego 9500 Gilman Drive La Jolla, CA 92093-0736 voice: 858-822-0622 http://gilson.ucsd.edu http://bindingdb.org http://drugdiscovery.ucsd.edu http://drugdesigndata.org

[coleslaw481]

Fixed in 0c6448d