Re: [Open Babel] I need some help from you please.

[Geoffrey H. <gr...@co...>]

> Babel, these works becomes much easy for me. But, unfortunately, I
> didn't found the founction, "aromatic and ring perception", in it,
> which is mentioned in the introduction, could you tell me how to use
> that function?

There are separate functions for ring perception and aromatic  
perception. But basically, if you want to find out if an atom is  
aromatic, after reading in a molecule, you query atoms or bonds.  
Certainly if you wish to develop code based on this, please feel free  
to ask any technical questions you want. The openbabel-discuss and  
openbabel-devel mailing lists are quite helpful for this.

OBAtom atom;
if (atom.IsAromatic())
  // do something

if (atom.IsInRing())
  // do something

The same is true for bonds:
OBBond bond;
if (bond.IsAromatic())
  // do something

if (bond.IsInRing())
  // do something

OBAtom documentation: http://openbabel.sourceforge.net/api/ 
classOpenBabel_1_1OBAtom.shtml
OBBond documentation: http://openbabel.sourceforge.net/api/ 
classOpenBabel_1_1OBBond.shtml

> Besides, as it's a open source project, may I get the
> source codes please, which is of importance to my work.

The source code for Open Babel is easily available. For example, all  
of the source for the 2.0.1 release is available here:
http://prdownloads.sourceforge.net/openbabel/openbabel-2.0.1.tar.gz? 
download

Cheers,
-Geoff

> Dear Geoff Hutchison,
>
>      I'm a master of the Institute of Pcocess Engineering, Chinese  
> Academy
> of Science, and now I'm doing some research on molecular
> 2D-structures, during my work I find your project Open Babel, which
> is very useful for me, 'cause I've to deal with a huge amount of
> molecular structures. In my work, mol/sdf files are mainly managed,
> and sometimes they need some conversion. With your software Open
> Babel, these works becomes much easy for me. But, unfortunately, I
> didn't found the founction, "aromatic and ring perception", in it,
> which is mentioned in the introduction, could you tell me how to use
> that function? Besides, as it's a open source project, may I get the
> source codes please, which is of importance to my work. If it's ever
> possible, please send the codes to me as this:
> <li...@ho...>.
>
>                                   many thanks,
>                                     Li Xin