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thesketh / pygen-structures

3D molecular structure generation for MD simulation
https://pygen-structures.readthedocs.io/en/latest/
BSD 3-Clause "New" or "Revised" License
9 stars 3 forks source link

Add the ability to un-patch molecules #8

Open thesketh opened 4 years ago

thesketh commented 4 years ago

CHARMMResidues should contain a pointer back to the CHARMMResidueDefinition they are based on and have a reset() method to un-patch them.