Re: [Cdk-user] [Cdk-devel] IteratingSMILESReader

[Egon W. <ewi...@un...>]

(moved this thread to cdk...@li...)

Hi Takayuki,

On Thursday 10 August 2006 10:53, Takayuki KOTANI wrote:
> To calculate such as XLogPDescriptor, cdk-20060714 uses IAtomContainer
> class though cdk-20050826 uses AtomContainer.
> On the other hands, IteratingSMILESReader returns Molecule.
>
> I am not familiar with JAVA and CDK, I really appreciate if some one teach
> me a method for convert Molecule to IMolecule or IAtomContainer.

Java, like several other programming languages, has a concept for interfaces. 
These interfaces define the programming interface for certain types of 
objects, which actually provide some implementation.

Molecule is an implementation of the IMolecule interface, and hence *is* a 
IMolecule. So, there is no need to convert a Molecule into an IMolecule.

Java also is a object-oriented programming language, and therefore provide a 
concept for 'extending' objects. In the CDK, the Molecule class extends the 
AtomContainer class (and the IMolecule interface extends the IAtomContainer 
interface).

So, there is neither the need to convert a Molecule into an AtomContainer as 
it already *is* an AtomContainer (by extending it).

> Thanks in advance.

I hope this helps.

Egon

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CUBIC
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