Modified SMILES regex in data pipeline to disallow three-digit ring numbers. #184
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This PR removes the ring number reordering in the data pipeline. The ring reordering may render SMILES strings unreadable by RDKit in exceptional cases; see #183. This PR additionally solves that.
To circumvent issues in tokenization, the regex used to parse ring numbers is instead changed from “%\d+” to “%\d{2}”, catching only two-digit numbers following percentage signs. This renders the reordering unnecessary.
Three-digit ring numbers are disallowed under the OpenSMILES standard and would only appear for cases where 100 ring closures are open simultaneously, which should be exceedingly rare.