search

forlilab / Ringtail

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
GNU Lesser General Public License v2.1
41 stars 7 forks source link

Clustering on an existing bookmark doesn't do anything #27

Closed mattholc closed 6 months ago

mattholc commented 1 year ago

I created a bookmark and then tried to run morgan fingerprint clustering on it, and it immediately closed the database instead of performing the clustering. Code posted below.

rt_process_vs.py read -i input.db -pe 1 -hb B:ASP:534: -hb B:Ser:699: -l step1.log -s step1 rt_process_vs.py read -i input.db -mfpc -fb step1 -l step2.log -s step2

maylinnp commented 6 months ago

This issue has been fixed in ringtail 2.0.0. The issue was, clustering is only ran if the filtering method is run. I have added the option to cluster without providing filters.