search

forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
171 stars 41 forks source link

compatibility with AutoDock #51

Closed YoavShamir5 closed 11 months ago

YoavShamir5 commented 1 year ago

Hello,

Is Meeko compatible with AutoDock (4 or 4.2), on top of its compatibility with AutoDock-Vina and AutoDock-GPU?

Thanks! Yoav

diogomart commented 1 year ago

It should be compatible as long as macrocycles are kept rigid, because the glue atom types (e.g., CG0 / G0) are not implemented in AD4.