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gjonwick / MAGI-Dock

Docking Box plugin for PyMol
GNU General Public License v3.0
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Distinguish between flexible docking or rigid docking. #8

Closed gjonwick closed 2 years ago

gjonwick commented 2 years ago

In the docking tab, users may require an option to specify if the docking will be flexible or not. If not, the "native" .pdbqt file of the loaded receptor will be used.

gjonwick commented 2 years ago

Currently the distinction is made by the receptor. If the receptor contains flexible residues, then flex docking is exe; otherwise, if the receptor doesn't contain any flexible residues, the rigid docking is exe. If, for the same receptor, both rigid, and flexible, or different flex residues will be specified, the user has to create a new receptor with the desired flexible residues. This way is better, since no naming confusion will arise, nor will there be inconveniences regarding the current flexible residues of the receptor; in either ways (an explicit button or not), the user has to define a new receptor with different flexible residues, since after all, the no flex state is just a special case of the more general one i.e. "how many flexible residues will there be for this receptor?"