Re: [PyMOL] chempy documentation

My preference would be for something implemented in
Python/C. The project could start with a clean,
extensible (it should be easy to add new molecules)
and modular Python library and then start replacing
some functions with C equivalents. I would like a
library that doesn't use inheritance, or use it at
less as possible (it makes too difficult to read code)
which could only
contain descriptions of molecules and maybe perform
some basic operations (functions could be and are
implemented in other libraries) Even when the library
wolud be in Python, It should be easy to "plug" C
functions into it so we would not loose in
performance. It should also be as similar to chempy as
possible so pymol  could be easily ported to it.
I don't know how well chempy fits with the avobe
description, because, due of the lack of
documentation, I only use it in a very basic way.
Maybe It only needs minor changes and documentation to
become the standar in chemical objects for Python.

It sounds an interesting project. I would probably
join if something comes out

Cheers

Raúl 


>CDK is too Java-centric in my view, and I'll be the
>first to admit that
>Python is much too slow for cheminformatics.
>
>My preference would be for a fast, clean, back-end
>cheminformatics 
>library
>with a simple C API that could be exposed to and
>interporate with 
>Java, C, C++, SQL, and .NET.  Several proprietary
>examples of this 
>design
>exist, and they are all quite successful.  

>We need an open-source equivalent!

>Cheers,
>Warren
>DeLano Scientific LLC



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