6:33:53frgoI just woke up. And I still have problems building my extensions. The scraper is behaving differently than two weeks ago. I don't know why yet.
6:34:20drmeisterattila made some changes to the scraper - how is it behaving differently?
6:34:49frgoIt is throwing an "unhandled condition in --disable-debugger mode, quitting"
7:18:04drmeisterThis is for a "free energy perturbation calculation". It involves building molecules that are similar to each other but differ in two different groups that chemists can modify.
7:19:03drmeisterThe built molecules need to be positioned in the active site of the protein in the same pose as a "template" molecule that was mixed with the protein and the complex structure solved using X-ray crystallography.
7:19:38drmeisterThe trick here is to programatically build different candidate molecules and superimpose them on the template molecule and force them into a similar "pose".
7:20:12drmeisterOk - I'm off to bed now - good night folks.