Re: [OpenBabel-scripting] Graph Kernels

[Geoffrey H. <ge...@ge...>]

> Openbabel is more of a molecule parsing program then a graph kernel
> program.

Not!

>> Regarding DFS specifically, I believe it is present but I am not sure
>> where. I'm sure that Geoff can comment on this.

There are both DFS and BFS iterators in the 2.1 development code,  
which incidentally is the only version with PyOpenBabel.

>> Regarding installation, we should have an install page on the web  
>> site.
>> At the moment we don't have one, but I will write one as soon as
>> possible. What operating system do you use? If you are using  
>> Windows, I
>> am afraid you will not be able to use Python to access OpenBabel, you
>> can only use C++.

Well, that's not quite correct. In principle, you can use Windows to  
access Python -- however, since there aren't many currently active  
developers on Open Babel who use Windows, it's currently not  
available. There's absolutely nothing technically holding back the  
Python interface through SWIG -- I just don't have time to figure out  
what needs to be linked.

I'm not particularly versed on "tanimoto" vs. "hybrid". There is  
already support for Tanimoto based on various fingerprint methods:
http://openbabel.sourceforge.net/wiki/Tutorial:Fingerprints

These should already be available via the Python SWIG interface -- I  
don't know if that's true of PyOpenBabel or not.

Cheers,
-Geoff