Hi Jeff,
Thanks for your help. Now, when the "fp2" variable is defined in the
while loop like this
------------------------------
while (notatend)
{
vector<unsinged int> fp2;
pFP->GetFingerprint(&mol2,fp2);
...
}
-------------------------------
the Tanimoto coefficient between the code and the babel program is
identical. Thanks!
Best Regards
Duan Baogen
-----原始邮件-----
发件人: "Jeff Janes" <jeff.ja...@gmail.com>
发送时间: 2015年9月10日 星期四
收件人: duanbao...@iccas.ac.cn
抄送: openbabel-disc...@lists.sf.net
主题: Re: [Open Babel] different result between using Tanimoto() function through
C++ API and using babel program in command line
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
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