Subject: Re: CCL:Ring detection

From: Richard Gillilan <reg8[at]cornell.edu>
Date: Mon, 29 Sep 2003 08:53:54 -0400

Do you know if any of these codes have published their method?
I have a paper somewhere (I think it was actually Journal of
Mathematical Chemistry) that gives a method, but also gives me the
impression that a fully-general algorithm is non-trivial task. I'll
try to dig it up. In my OrderFour code, Ryan Lilien and I simply 
invented our own
tree-search method for doing this, but I have no proof of how
general it is ... certainly works on all the rings I have
encountered so far and also can find arbitrarily large rings.
Anyone is welcome to look at the code, it is C++. Just drop
me an email.

Richard

On Saturday, September 27, 2003, at 08:04 PM, Geoff Hutchison wrote:

>> Can anyone point me to a code [preferably fortran ,{I know}] for
>> determining rings and size for atoms, given a connectivity list?
>
> I can't point you to a Fortran code for it, but I can point you to 
> several open source codes that do this:
>
> OpenBabel (C++): http://openbabel.sf.net/
> JOELib (Java): http://joelib.sf.net/
> CDK (Java): http://cdk.sf.net/
>
> There are undoubtedly other codes, but I'm the most familiar with 
> these three.
>
> Cheers,
> -Geoff
>