Re: [Rdkit-discuss] MACCS SMARTS pattern definitions

[Greg L. <gre...@gm...>]

I'm traveling for the next week, without a laptop, so I'm not really
going to be able to look at stuff until the 7th of June.

-greg

On Sunday, May 29, 2011, Andrew Dalke <da...@da...> wrote:
> Like I said, working on the validation code is very hard. Or at least tedious.
> There's only 25 bits more to write check cases for.
>
> One of them is bit 141, defined a
>
>   CH3 > 2
>
> That is, at least three matches to the SMARTS [CH3]
>
> Then down in bit 160 it's
>
>   CH3
>
> with at least 1 match to the SMARTS [C;H3,H4].
>
> I think the bit 141 should have the same SMARTS, to include CH4.
>
> It's hard to construct a real case where this will make
> a difference so I'm not sure this is even appropriate.
>
> Greg? Any thoughts?
>
>
>                                 Andrew
>                                 da...@da...
>
>
>
> ------------------------------------------------------------------------------
> vRanger cuts backup time in half-while increasing security.
> With the market-leading solution for virtual backup and recovery,
> you get blazing-fast, flexible, and affordable data protection.
> Download your free trial now.
> http://p.sf.net/sfu/quest-d2dcopy1
> _______________________________________________
> Rdkit-discuss mailing list
> Rdk...@li...
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>