Hi everyone,
I am new to babel, so I apologize if this has been solved elsewhere. I
googled for it and wasn't able to find an answer.
I have some multi-molecule SDF files from ZINC and simply want to filter
them down to keep only those with a molecular weight < 1000 and rotatable
bonds < 20. Pr
Is there a CloneData method?
On 21 November 2013 13:37, beginner_ wrote:
> I just noticed that the OBMol.SetData()-method is missing in the Java API.
>
> Is there another way to achieve this?
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Adding-Property-to-molecule-and
On 11/21/2013 03:04 PM, Noel O'Boyle wrote:
> I have access to a 64-bit Centos 6.3 (Final) and have just compiled OB
> 2.3.2 and the Java bindings. I'm using the java/c in /usr/bin (I guess
> this comes with Centos? - it's Java 1.7).
Unfortunately the answer is "it depends". If you install
java-1.
In Java-API:
I'm loading an sd-file, calculate a property and then I want to add that
property to the molecule and write it to the output sd-file.
I've seen an example for pybel but these convenience methods are not in the
java api.
The problem I have is associating the calculated value with the
On Thu, Nov 21, 2013 at 06:26:14AM -0800, Rajesh wrote:
> Thanks James and Dimitri for your quick reply.
>
> As such I dont have any more versions installed in my machine other than the
> 2.3.2 source compiled version.
>
> However, to be more precise on the issue, I have recompiled one more time
On Thu, Nov 21, 2013 at 6:26 AM, Rajesh wrote:
> Thanks James and Dimitri for your quick reply.
>
> Upon installation, I have compiled and executed OBTest.java to validate
> java
> binding. Unfortunately, it said "Benzene has 0 atoms" even after preloading
> libopenbabel.so
>
> [root@localhost li
On Thu, Nov 21, 2013 at 6:09 AM, beginner_ wrote:
> After each run of a script/application the project needs to be cleaned an
> recompiled. If I do not recompile I get following error:
>
> /Error: Could not find or load main class Files.OpenBabel-2.3.2
> Java Result: 1/
>
> The same application r
Thanks James and Dimitri for your quick reply.
As such I dont have any more versions installed in my machine other than the
2.3.2 source compiled version.
However, to be more precise on the issue, I have recompiled one more time,
and this time with all the dependencies starting from wxwidgets, e
After each run of a script/application the project needs to be cleaned an
recompiled. If I do not recompile I get following error:
/Error: Could not find or load main class Files.OpenBabel-2.3.2
Java Result: 1/
The same application runs fine outside of Netbeans. Maybe anyone knows how
to solve th
I have access to a 64-bit Centos 6.3 (Final) and have just compiled OB
2.3.2 and the Java bindings. I'm using the java/c in /usr/bin (I guess
this comes with Centos? - it's Java 1.7). I've just run the example
Java in the docs
(http://openbabel.org/docs/current/UseTheLibrary/Java.html) and it
outpu
I finally figured out how to call the the OBOp class with the following
code:
my $genOp = Chemistry::OpenBabel::OBOp::FindType("gen3d");
$genOp->Do($obMol);
However, this brought up a new problem, where I get the error message,
"Segmentation fault." This appears to be an issue with the binding, i
Never mind. Problem solved! I ended up having to rearrange some statements
to make it work, shown as follows:
*my $obMol = Chemistry::OpenBabel::OBMol->new();my $obConversion =
Chemistry::OpenBabel::OBConversion->new();my $genOp =
Chemistry::OpenBabel::OBOp::FindType("gen3D");$obConversi
I just noticed that the OBMol.SetData()-method is missing in the Java API.
Is there another way to achieve this?
--
View this message in context:
http://forums.openbabel.org/Adding-Property-to-molecule-and-write-to-sd-file-tp4656905p4656906.html
Sent from the General discussion mailing list a
13 matches
Mail list logo
