jaimergp / prep-mcpb

Prepare a metal-containing structure for parameterization with MCPB.py using UCSF Chimera and AmberTools
MIT License
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Identify copies of same ligand (OOP refactor) #2

Open jaimergp opened 5 years ago

jaimergp commented 5 years ago

Compare topologies of identifies ligand to match those that are the same in different positions. Each copy should have a different molecule.name but identical residue.type.

Since this is getting messy, a small OOP refactor will be needed.

jaimergp commented 5 years ago

Tentative tasklist (to be copied over to the PR(s) when available)