Example usage #4
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…e that can also be given in the GitHub wiki, WIP;
src/test/java/de/unijena/cheminf/fragment/fingerprint/ExampleUsageTest.java
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| while (tmpSDFReader.hasNext()) { | ||
| IAtomContainer tmpMolecule = tmpSDFReader.next(); | ||
| tmpFragmenter.generateFragments(tmpMolecule); | ||
| IAtomContainer[] tmpFragments = tmpFragmenter.getFragmentsAsContainers(); |
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Why the usage of getFragmentsAsContainers() and not getFragments(), which returns them already as unique SMILES?
At the end, there is no big difference. I ask out of interest.
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I like to have full control via my own SmilesGenerator instance here. And I think it is also important in this context to show this explicitly. Not every fragmentation functionality will have this kind of convenience function. In addition, every other string-based representation could be used instead of SMILES.
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Perhaps a brief comment will make this even clearer.
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I find the example very illustrative and a very appropriate chemical example.
and i can gladly add real tests
src/test/java/de/unijena/cheminf/fragment/fingerprint/ExampleUsageTest.java
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That is wonderful to hear! If you think all is fine, please approve and merge the pull request. |
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Wonderful |
Hi @B-s123 ,
I have created a new test class with two methods illustrating the basic usage of the fragment fingerprinter functionality. My suggestion would be to turn those also into the basic usage given in the GitHub wiki. Could you have a look at it and tell me what you think?
Kind regards,
Jonas