Currently, the positions of flexible sidechains simulated during docking can be retrieved for each sidechain in isolation. The user then has to manually copy-paste the updated positions into the original receptor structure to get a model of the entire receptor with updated sidechain positions. This should be handled by the receptor data structure (chorizo). @nbruciaferri already did work toward this goal in https://github.com/forlilab/Meeko/commit/8a9b5ecf1dfe09e152af742aad6dd7368260a4c9
The need for this feature has been mentioned in https://github.com/ccsb-scripps/AutoDock-Vina/issues/319
Currently, the positions of flexible sidechains simulated during docking can be retrieved for each sidechain in isolation. The user then has to manually copy-paste the updated positions into the original receptor structure to get a model of the entire receptor with updated sidechain positions. This should be handled by the receptor data structure (chorizo). @nbruciaferri already did work toward this goal in https://github.com/forlilab/Meeko/commit/8a9b5ecf1dfe09e152af742aad6dd7368260a4c9 The need for this feature has been mentioned in https://github.com/ccsb-scripps/AutoDock-Vina/issues/319