Re: [Rdkit-discuss] MACCS SMARTS pattern definitions

[Andrew D. <da...@da...>]

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...