Dear Hans,
I want to thank you for your contribution -- I think it's a brave step forward,
and I welcome you to the OB community. I think the Spectrophore code looks very
interesting for a range of new fingerprint/descriptor techniques, and we
definitely look forward to Pharao and Cosmos as wel
On 7/4/10 1:45 PM, Chris Morley wrote:
> On 04/07/2010 21:11, Noel O'Boyle wrote:
>> 2010/7/4 Konstantin Tokarev:
>>>
>>>
>>> 04.07.10, 23:37, "Noel O'Boyle":
>>>
On 30 June 2010 22:49, Chris Morley wrote:
> On 30/06/2010 12:24, Noel O'Boyle wrote:
>> On 30 June 2010 12:16
On Jul 5, 2010, at 11:39 AM, Craig A. James wrote:
> Do you mean it's now -gen2D? That's not right. The defacto standard for
> UNIX/Linux is to use a single hyphen for single-letter options and double
> hyphen for longer option names. For example, the ls(1) man page on Linux
> looks like th
> Do you mean it's now -gen2D? That's not right. The defacto standard for
> UNIX/Linux is to use a single hyphen for single-letter options and double
> hyphen for longer option names.
Many UNIX/Linux software (not produced by GNU) uses options like '-option' when
there's no one-letter vers
On 7/2/10 4:44 AM, Tim Vandermeersch wrote:
> Hi,
>
> I have put the "old" aromaticity algorithm back since unit tests were
> failing. I tried to debug the problem but didn't get far. When Craig
> has time to look at this, I can merge this again.
>
> Although electron counting isn't the problem wit
On 7/5/10 8:40 AM, Geoffrey Hutchison wrote:
>
> On Jul 5, 2010, at 11:39 AM, Craig A. James wrote:
>
>> Do you mean it's now -gen2D? That's not right. The defacto standard for
>> UNIX/Linux is...
>
> No, no. He means that the documentation somehow dropped the extra "-".
>
> The option is *defin
On Mon, Jul 5, 2010 at 5:56 PM, Craig A. James wrote:
> On 7/2/10 4:44 AM, Tim Vandermeersch wrote:
>>
>> Hi,
>>
>> I have put the "old" aromaticity algorithm back since unit tests were
>> failing. I tried to debug the problem but didn't get far. When Craig
>> has time to look at this, I can merge
Hi,
While checking if the spectrophore code builds on windows I noticed
the charge methods (qeq and qtie) require the error function erf. This
is not standard and MSVC doesn't have it but boost does. I'm changing
the build system to find boost and use it when available. Otherwise,
the charge model
Hello, and thanks for your contribution to OpenBabel and to free software in
general.
On Jul 1, 2010, at 3:12 AM, Hans De Winter wrote:
> We plan to do this by including a modified header in the .h and .cpp files of
> the Spectrophore code. A proposal for this is given here:
...
> This progra
