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ComplexEnumeration

Efficient enumeration of complex using Weisfeiler-Lehman Hash which achieves a ~1000x on complex systems such as 5l93.

Results on model systems:

5l93 (Gag 18-mer)

                                            specie_nodes  ...                                  part2
0                                                 [0, 1]  ...                                    [1]
1                                                 [0, 6]  ...                                    [6]
2                                                [0, 17]  ...                                   [17]
3                                              [0, 1, 2]  ...                                 [1, 2]
4                                              [0, 1, 6]  ...                                 [0, 6]
...                                                  ...  ...                                    ...
76149  [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13,...  ...  [3, 4, 5, 10, 11, 12, 13, 14, 15, 16]
76150  [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13,...  ...   [2, 3, 4, 5, 10, 11, 12, 13, 14, 15]
76151  [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13,...  ...      [3, 4, 5, 12, 13, 14, 15, 16, 17]
76152  [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13,...  ...      [3, 4, 5, 11, 12, 13, 14, 15, 16]
76153  [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13,...  ...      [3, 4, 5, 10, 11, 12, 13, 14, 15]

[76154 rows x 3 columns]
12.608543157577515 87.58756279945374

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Efficient enumeration of complex using Weisfeiler-Lehman Hash

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