In my previous post, I had asked whether we really need AtomContainerSet and other related specialized container classes as opposed to using parametrized List objects. Gilleain had mentioned some issues that might require these specialized classes. But at this point it’s not clear to me what the intended goal for these classes was. For now, […]
More on the CDK Design Discussion
Based on my previous post, Gilleain had posted an extensive comment on the issues I had raised. I thought it’d be useful to bring those comments to the top level and add some of my own. 1) API Cleanup. I would prefer if all access modifiers were explicit – especially package, since that is the […]
Discussion Topics for the CDK Workshop (from an absentee)
The CDK workshop is coming up at the EBI next week and it’s very frustrating to not be able to attend because of stupid US visa issues. While the workshop is not very long and already has an excellent program, I think it’d be useful to have a discussion on larger and broader issues regarding […]
Preprocessing ONS Solubility Data
With the semester winding up and preparing to move to Rockville, things have been a bit hectic. However, I’ve been trying to keep track of the ONS solubility modeling project and one of the irritating things is that each time I want to build a model (due to new data being submitted), I need to […]
Back from the Mountains and the Desert
Got back from the ACS meeting in Salt Lake City. As usual, quite a hectic week, more so this time since this was the first meeting in which I was Program Chair for CINF. With the exception of a few glitches, I think it went well – especially our first talk given via Skype! Met […]