{ "version": "https://jsonfeed.org/version/1.1", "title": "chem-bla-ics", "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.", "home_page_url": "https://chem-bla-ics.linkedchemistry.info/", "feed_url": "https://chem-bla-ics.linkedchemistry.info/2008/06/01/finding-differences-between.json", "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png", "language": "en", "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286", "_orcid": "0000-0001-7542-0286" } ], "items": [ { "id": "https://doi.org/10.59350/e0rrq-d0863", "url": "https://chem-bla-ics.linkedchemistry.info/2008/06/01/finding-differences-between.html", "title": "Finding differences between IChemObjects", "content_html": "

CDK trunk is getting into shape, thanx to the many people\nwho contribute to this, and special thanx to Miguel for cleaning up his code related to charge, resonance, and ionization potential\ncalculations!

\n\n

At the moment, I am focusing at two issues:

\n\n
    \n
  1. QSAR descriptors that change the input (causing other descriptors to randomly fail)
    2. \n
  2. Cloning of IChemObject (for which last week a rather serious bug was found)
    3. \n
\n\n

Until some days ago, the CDK had one main method to introspect IChemObjects:\ntheir toString() results. However, finding the difference between IChemObjects using this approach is not trivial, particularly if\nthere are several differences.

\n\n

So, I started a new module called diff. If two objects are identical, it returns a zero-length String. If not, it lists the changes\nbetween the two classes, in a way much like that of the IChemObjects toString() methods.

\n\n

For example, consider this bit of code:

\n\n
IChemObject atom1 = new ChemObject();\nIChemObject atom2 = new ChemObject();\natom2.setFlag(CDKConstants.ISAROMATIC, true);\nString result = ChemObjectDiff.diff( atom1, atom2 );\n
\n\n

The result value then looks like:

\n\n
ChemObjectDiff(, flag5:F/T)\n
\n\n

Now, output will likely change a bit over time. But at least, I now have a easier to use approach for debugging and writing\nunit tests. Don’t be suprised to see test-* modules start depending on the new diff module.

", "summary": "CDK trunk is getting into shape, thanx to the many people who contribute to this, and special thanx to Miguel for cleaning up his code related to charge, resonance, and ionization potential calculations!", "date_published": "2008-06-01T00:00:00+00:00", "date_modified": "2008-06-01T00:00:00+00:00", "tags": ["cdk"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }