[chemfp] chemfp-1.0 is out!

[Andrew Dalke]

Hi Greg,


On Nov 4, 2011, at 5:32 AM, Greg Landrum wrote:

> The interface takes some getting used to,

> but the docs are good and after a few minutes I was happily doing

> searches.


Yay!

What about the interface took some getting used to? Is it something
I might be able to change to make it better?


> The next step was to add support for the RDKit Morgan fingerprints

> (they've been available as bit vects for a while). This also didn't

> take too long; a diff is attached.


Thanks! I've just added your patch to the repository.

I'll add some tests as well.


> One comment on the code: as I was adding the morgan fingerprints, it

> seems like I had to add the parameter names and their types or default

> values way too often. I don't have a concrete suggestion yet, but this

> could stand to be re-factored a bit.


I agree. I haven't figured out a better solution.

I might be able to make better use of the argparser. That is,
that the command-line args and the type fields can be parsed
with the same parsers, and have the same defaults, so can
share that configuration information.

Cheers,

				Andrew
				dalke at dalkescientific.com