On Tue, Jun 8, 2010 at 12:06 AM, Rob Soe wrote:
> Hi,
> Thanks a lot for the suggestions.
>
> I have this plan that I am trying to work out. I am planning to use
> OBSetData() and use SetAttribute() to set a string (converted from a float
> number that I want to associate the molecule with).
>
> H
On Jun 8, 2010, at 10:25 AM, Noel O'Boyle wrote:
> I'm well aware of the Zen of Python - it governed my design decisions.
> If you think that this means Pybel should not exist, I would disagree,
> and I think many users would too.
Not at all. I've been talking about how the Pybel/Cinfony interface
On Jun 8, 2010, at 9:04 AM, Geoffrey Hutchison wrote:
> Our version number policy is that plugins (e.g., new fingerprints, formats,
> etc.) can be added along with "point releases" since they only affect one
> minor section of the code. In other words, adding MACCS fingerprints doesn't
> make an
On 8 June 2010 17:03, Andrew Dalke wrote:
> On Jun 8, 2010, at 6:31 AM, Geoffrey Hutchison wrote:
>> As Noel said, we do have support for stereochemistry around double bonds in
>> SMILES. Stereochemistry is much improved thanks to Noel and Tim
>> Vandermeersch in the soon-to-be-releasesd v2.3. (
On Jun 8, 2010, at 6:31 AM, Geoffrey Hutchison wrote:
> As Noel said, we do have support for stereochemistry around double bonds in
> SMILES. Stereochemistry is much improved thanks to Noel and Tim Vandermeersch
> in the soon-to-be-releasesd v2.3. (SMARTS support for double-bond stereo is
> anot
If you install the OpenBabelGUI, it should install the required C++
redistributable file.
- Noel
On 4 June 2010 23:38, Kyaw Myint wrote:
> Hi all,
> I am recently have this error when trying to run a program on openbabel.
>
> "This application has failed to start because MSVCR80.dll was not foun
On Jun 8, 2010, at 11:24 AM, Robert DeLisle wrote:
> If/when you fix it, please post back what you did so that others can benefit.
...
> "This application has failed to start because MSVCR80.dll was not found.
> Re-installing the application may fix this problem."
The other possible issue is th
On Jun 8, 2010, at 11:20 AM, Andrew Dalke wrote:
>> There is automatic recognition of which of several computational
>> chemistry programs a .out and .log files came from.
>
> My understanding of the format support, admittedly incomplete, is that one
> specifies the format, and that's mapped t
MSVCR80.dll is a Microsoft Visual Studio 2005 run-time library. If you're
using VS2005 Pro, it must be on your system. I'm not sure how installing
VC++ 2008 EE may affect it - there may be a different version
(MSVCR90.dll?), or you may be getting version problems, etc. This is a
common problem o
On Jun 8, 2010, at 4:56 AM, Chris Morley wrote:
> I think this is right for v3000, for which the support is fairly
> basic. v2000 has more but is not complete, e.g. no S groups.
So far I haven't found anyone that says they support all of v3000. Then again,
I've heard that the spec isn't complete
On 8 June 2010 15:43, Andrew Dalke wrote:
> On Jun 8, 2010, at 2:43 AM, Noel O'Boyle wrote:
>>> OB also supports using a molecule as the query rather than a SMARTS.
>>
>> Hmm...not sure about this. Does it?
>
> I thought it did, but you and others disagree. I'll look again.
>
>> MACCS key is in t
On Jun 8, 2010, at 10:43 AM, Andrew Dalke wrote:
> On the topic of documentation quality (which Geoff asked about), how does one
> find this out?
> Go to http://openbabel.org/wiki/Develop and there's mention of FP2, FP3 and
> FP4 but not MACCS fingerprints.
Point taken.
> (BTW, what's the rea
On Jun 8, 2010, at 2:43 AM, Noel O'Boyle wrote:
>> OB also supports using a molecule as the query rather than a SMARTS.
>
> Hmm...not sure about this. Does it?
I thought it did, but you and others disagree. I'll look again.
> MACCS key is in there. There is also support for user-defined fingerp
On 6/8/10 5:31 AM, Geoffrey Hutchison wrote:
> As Chris said, there is depiction in v2.3. It's evidently solid enough that
> Craig uses it for a service on eMolecules.com.
http://depict.emolecules.com
Craig
--
ThinkGeek
Chris and Noel have made comments already, and I generally agree with them. I
have only added comments where I felt it was needed.
> SMILES support is good, although it doesn't have support for stereochemistry
> around double bonds. Excepting this lack, canonicalization is also good and
> wide
Hi all,
I am recently have this error when trying to run a program on openbabel.
"This application has failed to start because MSVCR80.dll was not found.
Re-installing the application may fix this problem."
I don't know how to solve this problem although I've been trying to find
solution.
I am u
Some extra info on bits of OB I know about.
On 08/06/2010 06:14, Andrew Dalke wrote:
> Hi all,
>
>I've been asked by a company to evaluate different toolkits for them to
> use in-house. Geoff thought it might be better to ask on the list than ask
> him directly and privately, so I'm doing th
On 8 June 2010 06:14, Andrew Dalke wrote:
> Hi all,
>
> I've been asked by a company to evaluate different toolkits for them to use
> in-house. Geoff thought it might be better to ask on the list than ask him
> directly and privately, so I'm doing that.
>
> I've gone through their internal req
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