Utility functions for determining the smallest ring size of an atom/b… #820
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Looks good to me. We used to have independent classes for this, reflecting multiple algorithms. |
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Yeah I was tempted, like the vertex/edge short I have. This was more for utility and efficient on lazy single atom/bond checks. This is useful in at least two places SMARTS (we don't need all ring sizes only when the expr is checked) and Stereo perception of double bonds (i.e. don't set cis/trans in benzene). Unfortunately I can't replace these usages yet until AtomContainer2 is the main implementation - i.e. there are tests calling new AtomContainer() rather than use the builder. |
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…ond.
Addresses #562.
There are some places where this simplifies existing logic (Expr/StereoElementFactory) but we need to wait till AtomContainer -> AtomContainer2 happens (of which I now think we have reached that point).