> Can anyone give me a simple snippet of code to calculate molecular
> desciptors e.g. 4SP3
IMolecularDescriptor d = ...
IAtomContainer ac = ...
DescriptorValue dv = d.calculate(ac);
IDescriptorResult result = dv.getValue();
> and how you generate a list of all the
> descriptors avaialble ?
get all (molecular) descriptors:
DescriptorEngine engine = new
DescriptorEngine(DescriptorEngine.MOLECULAR, null);
List<IMolecularDescriptor> descriptors =
engine.getDescriptorInstances();
there are different IDescriptorResult types and they have different
methods for accessing the final numerical values. So if you get all
descriptors in a list and process them in a loop, you have to
distinguish between the result types like this:
if (result instanceof IntegerResult) {
// ((IntegerResult) result).intValue();
} else if (result instanceof DoubleResult) {
// ((DoubleResult) result).doubleValue();
} else if (...
... and so on
Regards,
Thomas
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