> However, calling:
>
> ff = OBForceField.FindForceField("MMFF94");
> returns null.
> Using OBPlugin.List("forcefields");
>
> returns: forcefields is not a recognized plugin type. Those with instances of
> sub-types loaded are:
If you are using one of the current 2.3.x versions, you will ne
> 1. is it possible to generate the full set of rotamers ( any specified
> amount) rather then one with the lowest energy? If ansew to my question is
> yes, then HOW Can I ask f.e about structures of top 100?
> 2. by default. this program calculates # of rotatable bonds and # of
> rotamers
Thank you very much.
> On 21/11/2011 14:43, David García Aristegui wrote:
>> http://openbabel.org/docs/dev/Fingerprints/fingerprints.html
>>
>> The following command works like a charm with Open Babel 2.3.0 (linux)
>> babel mymols.fs -ifs -sN#Cc1c1C#N results.smi
>>
>> But, if you forgot to de
On 21/11/2011 14:43, David García Aristegui wrote:
> http://openbabel.org/docs/dev/Fingerprints/fingerprints.html
>
> The following command works like a charm with Open Babel 2.3.0 (linux)
> babel mymols.fs -ifs -sN#Cc1c1C#N results.smi
>
> But, if you forgot to define the smiles output file
>
Hi there,
I am trying to get an OpenBabel ForceField up and running in Java, I managed to
install the java language bindings and can load the library now.
However, calling:
ff = OBForceField.FindForceField("MMFF94");
returns null.
Using OBPlugin.List("forcefields");
returns: forcefields
Hi there OpenBabel community,
I tried to install openbabel locally with java language bindings following the
procedure on his page:
http://openbabel.org/docs/dev/Installation/install.html#requirements
Doing so yields the following error:
-- Java bindings will be compiled
CMake Error: The fol
http://openbabel.org/docs/dev/Fingerprints/fingerprints.html
The following command works like a charm with Open Babel 2.3.0 (linux)
babel mymols.fs -ifs -sN#Cc1c1C#N results.smi
But, if you forgot to define the smiles output file
babel mymols.fs -ifs -sN#Cc1c1C#N
after the execution mymol
On 21/11/2011 09:12, JP wrote:
> Brilliant, many thanks for this Chris.
>
> - How do you make your molecules in a grid like in your attached example?
If more than one molecule is being output, they are automatically put in
a square grid. You can also specify the number of rows or columns. This
i
Brilliant, many thanks for this Chris.
Two further questions:
- Will this change be released with the next version of open babel?
- How do you make your molecules in a grid like in your attached example?
Many Thanks,
-
Jean-Paul Ebejer
Early Stage Researcher
On 19 November 2011 14:05, Chris Mo
