On Wed, Nov 11, 2009 at 4:07 PM, Mark Rijnbeek <[email protected]> wrote:
> There is something related in AnyAtom.java..
>
> public boolean matches(IAtom atom) {
> if (atom.getSymbol().equals("H")) {
> Integer massNumber = atom.getMassNumber();
> return massNumber != null;
> }
> return true;
> }
>
> So it looks to me that not matching [H] to itself is intentional,
> considering what I see in AnyAtom. Perhaps Egon can comment?
Not sure I can... those lines were actually added by Rajarshi:
Updated code to handle the * SMARTS pattern so that it ignores H's
unless they have an isotopic mass specification. This means * no
longe...
See commit 02516de8553779d33bda1bcbd76027882b81aeca
(git show 02516de8553779d33bda1bcbd76027882b81aeca)
Egon
--
Post-doc @ Uppsala University
Homepage: http://egonw.github.com/
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
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