8000 Release v1.1.0: Greatly improved filtering speed and additional filtering options · forlilab/Ringtail · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

v1.1.0: Greatly improved filtering speed and additional filtering options
Compare
Choose a tag to compare
@althea-hansel althea-hansel released this 01 Nov 18:05
v1.1.0
7092f18

What's Changed

  • Optimized SQLite queries for significantly improved filtering speed (see comparison below)
  • --summary option to give overview of results contained in database
  • Ligand clustering by Morgan Fingerprint chemical similarity (--mfpt_cluster)
  • Ligand clustering by receptor interaction fingerprint similarity (--interaction_cluster)
  • Enabled export of stored PDBQT from database
  • Minor bug fixes

Example Filtering Timings (M1Pro MacBook, ~2 million ligands)

rt_v11_timings

Assets 2
Loading
0