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smiles_rep.txt
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smiles_rep.txt
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Tokenizer dictionary:
tokenizer = {1: 'C', 2: '1', 3: 'O', 4: '.', 5: '2', 6: '(', 7: ')', 8: 'N', 9: '=', 10: 'c', 11: 'n', 12: '#', 13: '3', 14: '[', 15: ']', 16: 'H', 17: 'o', 18: '4', 19: 'F', 20: '-', 21: '+', 22: '5'}
tokenizer[0] = ' '
tokenizer = {0: ' ', 1: 'C', 2: '1', 3: 'O', 4: '.', 5: '2', 6: '(', 7: ')', 8: 'N', 9: '=', 10: 'c', 11: 'n', 12: '#', 13: '3', 14: '[', 15: ']', 16: 'H', 17: 'o', 18: '4', 19: 'F', 20: '-', 21: '+', 22: '5'}
CC1C(=O)NC2COC21.
29.961
X_smiles = [1 1 2 1 6 9 3 7 8 1 5 1 3 1 5 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
atom matrix: 9*10*1
[[[0.][0.][0.][0.][0.][0.][1.][0.][0.][0.]]
[[0.][0.][0.][0.][0.][0.][1.][0.][0.][0.]]
[[0.][0.][0.][0.][0.][0.][1.][0.][0.][0.]]
[[0.][0.][0.][0.][0.][0.][0.][0.][1.][0.]]
[[0.][0.][0.][0.][0.][0.][0.][1.][0.][0.]]
[[0.][0.][0.][0.][0.][0.][1.][0.][0.][0.]]
[[0.][0.][0.][0.][0.][0.][1.][0.][0.][0.]]
[[0.][0.][0.][0.][0.][0.][0.][0.][1.][0.]]
[[0.][0.][0.][0.][0.][0.][1.][0.][0.][0.]]]
bond matrix: 9*9*4
first X bond: [[[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]]
[[1. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]]
[[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 1. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]]
[[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 1. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]]
[[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]]
[[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]]
[[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]]
[[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]]
[[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]
[1. 0. 0. 0.]
[0. 0. 0. 0.]]]