pydseamslib.cyoda.createBondsFromCages

pydseamslib.cyoda.createBondsFromCages(rings: List[List[int]], cageList: List[cage::Cage], type: cage::cageType, nRings: int) → List[List[int]]

Creates a vector of vectors containing bond connectivity information from the rings vector of vectors and cage information

Parameters:

• rings (Row-ordered vector of vectors atom indices of ring information. Each row is a ring, containing the indices of the particles in that ring)

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

• type (The type of cage to get bonds for)

• nRings (The total number of rings for all the cages, for the particular cage type)