[Cinfony-users] Cinfony mods

[Noel O'B. <bao...@gm...>]

Hi Adrià,

As you have been finding out, I am somewhat resistant to
backwards-incompatible changes. :-)

The design and implementation decisions I made were based on a couple
of principles (return exactly what the underlying toolkit does, and
use the same names for descriptors, fingerprints, etc. that the
underlying toolkit does) which I followed to enable users of Cinfony
to move to using the underlying toolkit directly without any
surprises. I recognise that others may have chosen other principles,
with a different set of trade-offs.

Since the existing code is almost set in stone, you might find it more
interesting to work on a new module. One toolkit that's recently come
out is ChemKit by Kyle Lutz. This appears to have a Python interface,
and it would be nice to support it. Would you be interested?

Regards,
   Noel