Nina Jeliazkova
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2013-08-23
- assigned_to: ntk
I'm not sure if this' intentional, but I noticed this in the RingQueryBond code:
public boolean matches(IBond bond) { //if (bond.getFlag(CDKConstants.ISINRING)) // return true; if (RingQueryBond.isRingBond(bond)) return true; return false; };
I always thought that this Class corresponded to the "@" bond type in SMARTS (any ring bond, regardless of order, aromaticity etc). This would correspond to the code that's been commented out in this method.
Is it intentional that instead of simply checking whether the bond being matched is in a ring, that you also have to ensure that the bond is in the "correct" ring index?
I haven't looked into this in much detail but it seems strange that there's index-checking code. I get the feeling this' also fettling ring-matching at my end as there're some ring bonds that when using this class, do not match.
Thanks in advance,
Ed.