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…t-processing filter of the mapped atoms. We skip over the '*' attachments when creating the mapping and then check/fill-in the mapping using the filter. This allows correct handling of complex cases like nested attachments, attachments which form rings and double-end attachments.
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Nice work! code looks good. I cannot oversee all the implications, but see how this can seriously help fields like metabolomics |
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Adds support for variable attach matching in SMARTS. I've been doing some work on this at NextMove recently and need to support in CDK to get the highlight working correction Arthor. To get reasonable support it's not much code at all but allows us to support queries like:
(chloro-pyrid-2-yl)-indole