pydseamslib.cyoda.atomsFromCages

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pydseamslib.cyoda.atomsFromCages#

pydseamslib.cyoda.atomsFromCages(rings: List[List[int]], cageList: List[cage::Cage], clusterCages: List[int]) → List[int]#

Gets the atoms in the cages of a given cluster

Parameters:

  • rings (The vector of vectors containing the primitive rings, of a particular ring size)

  • cageList (A vector of cage::Cage containing a list of HCs or DDCs)

  • clusterCages (The cluster of the cages)

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