Allow library property prefiltering before docking

DrugBud-Suite / DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

https://drugbud-suite.github.io/dockm8-web/

GNU General Public License v3.0

29 stars 4 forks source link

Allow library property prefiltering before docking #6

Closed Tonylac77 closed 2 months ago

Tonylac77 commented 6 months ago

Add the ability to filter the library before running docking predictions. MW, n_heavy_atoms, n_rotatable_bonds, etc. PAINS https://chemfh.scbdd.com/apis/