api suggestion for IsoelectricPointPlugin

User 37c69cc8fe

15-03-2011 15:32:29

In the marvinbeans java api, I can get a series of logD calculations over an arbitrary list of pH's by calling logDPlugin.calclogD(x) repeatedly where x is replaced by my favorite pH's (ie, 2, 5.5, 6.5, 7.4 and 10). This is a convenient alternative to "getlogD" at a single pH or "getlogDs" for a regular series.

I'd like to be able to do the same with the "charge distributions" of IsoelectricPointPlugin (analogous to "averagemicrospeciescharge -H x" in cxcalc). An extra benefit of this would be to avoid the array returned from getChargeDistribution even for a single pH.

It seems that my current options are:

The first options seems wasteful though I haven't actually done timing or memory tests. The third option doesn't seem to work while looping through a set of molecules.

To be honest, it would be nice if all classes that depend on pH could do as the logDPlugin but it's quite possible that the increased convenience wouldn't be worth the bother to find and make the changes.

ChemAxon e08c317633

21-03-2011 18:01:05

Thanks for the suggestion, we will consider it.

In fact, we are refactoring our cacluation interfaces, and we want to make them simpler, so maybe this method will be added  in a separate util class.