Hi Hari,
The LogP and PSA are both descriptors, so
OBDescriptor.FindType("PluginName") will give you a pointer to the
plugin, and then you use the Predict(myOBMol) method to calculate the
value for a molecule.
The number of rings is not a well defined property. If you mean the
SSSR, we can do that - just call OBMol.GetSSSR() and get the length of
the returned vector.
It looks like the Stereo classes have not yet been wrapped. So either
you should copy the relevant lines from the Python swig interface, and
regenerate the bindings, or else you'll have to do some C++
coding...:-/
- Noel
On 3 February 2011 17:35, hari jayaram <hari...@gmail.com> wrote:
> Hi ,
> I am trying to write a java class that calculates some of the
> properties listed by the obprop utility.
>
> I can easily get the molecular weight , number of heavy atoms and
> number of rotatable bonds.
> However I was wondering how to get the number of stereocenters from a
> 0D smiles molecule , the number of rings , the logP and PSA.
>
> I am quite new to SWIG ( and java too) , but the eclipse IDE does not
> seem to pick up the Stereo classes. Any pointers on how to code the
> NumStereoCenters, NumRings, the logP and PSA.
>
> Thanks for your help
> Hari
>
>
> My very rudimentary java code is pasted here.
>
> import org.openbabel.*;
>
> public class CalcDescriptor {
> public static String testString = new
> String("CC(=O)OC1=CC=CC=C1C(=O)O");
> public static void main(String[] args){
> System.loadLibrary("openbabel_java");
> OBMol mymol = new org.openbabel.OBMol();
> OBConversion conv = new OBConversion();
> conv.SetInFormat("smiles");
> conv.ReadString(mymol, testString);
> System.out.println("Molecular Weight:" + mymol.GetMolWt());
> System.out.println("Number of heavy Atoms:" +
> mymol.NumHvyAtoms());
> System.out.println("Number of rotatable bonds:" +
> mymol.NumRotors());
>
> }
>
> }
>
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