Static Tokenizer#169
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sfluegel05 wants to merge 3 commits intodevfrom
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This implements a new static tokenizer for SMILES (see #166).
The new tokenizer only needs 572 tokens which it achieves by splitting each atom into 5 tokens (element, charge, isotope, stereochemistry and hydrogen count). As demonstrated in #166, all SMILES strings in ChEBI and PubChem can be parsed with this tokenizer.
Also, the implementation includes a decoder that reconstructs SMILES strings as far as possible (some SMILES cannot be reconstructed perfectly since the encoding is not injective. E.g.
[1*]and[2*]both get resolved to*).Todo