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edges/ligands attribute in analysis `Simulation` object

Open ijpulidos opened this issue 3 years ago • 0 comments

It should be useful for performing analysis that the Simulation object had attributes that helped knowing which ligands or edges are involved.

Currently the only way to get this information is from the string of the output directory of the simulation (.directory attribute).

ijpulidos avatar Jan 11 '22 18:01 ijpulidos