On 02/08/2010 18:49, Liu, Pu [PRDUS] wrote:
> Dear All,
>
> Is there any reference for the generation of type 2 (path-based)
> fingerprint in OpenBabel? Could you please tell me the proper way of
> citing OpenBabel?
Sorry for the late reply.
There is no reference or documentation for FP2 fingerpr
Chris,
Thank you. I'm trying to test it with the latest trunk (r3955) but even
though OB itself compiled fine I'm getting the following error when
trying to link libopenbabel to my program:
undefined reference to `OpenBabel::AliasData::GetAlias(bool) const'
collect2: ld returned 1 exit status
Wa
On Mon, Aug 9, 2010 at 5:50 PM, Igor Filippov [Contr]
wrote:
> Chris,
>
> Thank you. I'm trying to test it with the latest trunk (r3955) but even
> though OB itself compiled fine I'm getting the following error when
> trying to link libopenbabel to my program:
>
> undefined reference to `OpenBabel
Tim,
You are absolutely right. As soon as I removed openbabel rpm which came
with my Fedora 12 installation I could compile and link things properly
with the svn snapshot libopenbabel.
Thank you,
Igor
P.S. Chris the fix for atomic aliases works like a charm, thanks once
again!
On Mon, 2010-08-
The pdbqt format (after a little bit of tidying up and testing) should be
ready to submit by the end of the week.
One last thing is lacking, though, and that's the ability to pass a
numerical value to the write options (the number of rotatable bonds); how is
this done? If n is the option, then wou
On 9 August 2010 18:16, Stuart Armstrong wrote:
> The pdbqt format (after a little bit of tidying up and testing) should be
> ready to submit by the end of the week.
> One last thing is lacking, though, and that's the ability to pass a
> numerical value to the write options (the number of rotatabl
Sorry, this is less a message and more a piece of the manual.
On 09/08/2010 18:40, Noel O'Boyle wrote:
> On 9 August 2010 18:16, Stuart Armstrong wrote:
>> The pdbqt format (after a little bit of tidying up and testing) should be
>> ready to submit by the end of the week.
>> One last thing is lac
