Another script from the fantastic MayaChemTools collection created by Manish Sud.

A new command line script named The script relies on the presence of AutoDock VinaMeeko, and RDKit in your environment to perform docking and process the results.

Dock molecules against a protein receptor using AutoDock Vina [Ref 168, 169]. The molecules must have 3D coordinates in input file. In addition, the hydrogens must be present for all molecules in input file.

No protein receptor preparation is performed during docking. It must be prepared employing standalone scripts available as part of AutoDock Vina. You may optionally specify flexible residues in the binding pocket to prepare a flexible receptor file and employ it for docking molecules along with the fixed receptor file.

The following three forecefileds are available to score molecules: AD4 (AutoDock4), Vina, and Vinardo (Vina RaDii Optimized)

If you have not had a look through the MayaChemTools collection I strongly recommend a browse.

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