On Wed, Sep 9, 2015 at 2:21 AM, <duanbao...@iccas.ac.cn> wrote:
>
> Hi all,
>
>
> I tried to calculate other similarity coefficient (Dice, Russell,
> etc.) through babel C ++ API. Firstly, I tried to test the Tanimoto()
> function through C++ API, the main function of program is as follow:
>
> -----------------------------------------------------------------------------
>
> bool notatend = obconversion.ReadFile(&mol2,argv[2]);
> while (notatend)
> {
> pFP->GetFingerprint(&mol2,fp2);
>
GetFingerprint must be given a clean fp2 on each call. It doesn't zero out
the vector it is given, and then ORs the new bits into it.
Cheers,
Jeff
------------------------------------------------------------------------------
Monitor Your Dynamic Infrastructure at Any Scale With Datadog!
Get real-time metrics from all of your servers, apps and tools
in one place.
SourceForge users - Click here to start your Free Trial of Datadog now!
http://pubads.g.doubleclick.net/gampad/clk?id=241902991&iu=/4140
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
