difference between basic docking and macrocycles in terms of implementation

[SoodabehGhaffari]

Hello, I would like to do batch docking with a list of antibiotics. I believe I need to follow "docking with macrocycles" instruction. However, I checked both the basic and macrocycle docking and did not find any difference implementatin-wise. Am I right? let me know if I need to do anything specific for macrocycle docking? Also, for using batch docking in the python script, what flag should I add to the command below? v.dock(exhaustiveness=32, n_poses=20)

Any suggestion is greatly appreciated.

Best

[diogomart]

Hello,

Macrocycles are made flexible by default in meeko and there's nothing special to do on Vina's end . So, that's correct, following the basic docking tutorial will dock macrocycles flexibly.

In older versions meeko didn't model macrocycles flexible by default, hence the dedicated tutorial for macrocycles, but now it does, so I'll update the documentation to reflect that.

Thanks

[diogomart]

Documentation updated in 0575dfa17c4d2480ec4a354ae808c4ed53fbae0f