pydseamslib.cyoda.assignPolygonType

pydseamslib.cyoda.assignPolygonType#

pydseamslib.cyoda.assignPolygonType(rings: List[List[int]], atomTypes: List[int], nRings: List[int]) → int#

Assign an atomType (equal to the number of nodes in the ring) given n-membered rings

Parameters:

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

  • atomTypes (A vector which contains a type for each atom, depending on it's type as classified by the prism identification scheme.)

  • nRings (Number of rings)

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