Sorry for the slow reply, I'm travelling.
On Tue, Apr 12, 2011 at 10:24 PM, Andrew Dalke
<da...@dalkescientific.com> wrote:
>
> I was curious about the choice of rng_type. utils.h says:
>
> namespace RDKit{
> ...
> typedef boost::uniform_int<> uniform_int;
>
>
> where
>
> typedef random::linear_congruential< int32_t, 48271, 0, 2147483647,
> 399268537 > minstd_rand;
>
>
> I don't think minstd_rand is a good standard default, and I see that
> other RDKit code agrees:
>
> Fingerprints.cpp: typedef boost::mt19937 rng_type;
> Code/SimDivPickers/MaxMinPicker.h: typedef boost::mt19937 rng_type;
>
>
> Is it time to revisit the choice of minstd_rand for conformation
> generation?
It easy enough to do if the community thinks it's worthwhile.
One possible cost is that it will break any existing code or analyses
that people have done that rely on the conformations that come from a
particular seed.
Best Regards,
-greg
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