WebCocon News

Internal Data handling Updated

Added 2020-06-03

All handling of jobs has been updated. Cocon now uses PBS Pro as queueing system, allowing for deleting jobs from the queue and killing running jobs. Besides that, the Hardware is much better used, as several jobs can run in parallel.

The processing of data as been improved, making extensive use of OpenBabel. MolCoord was retired, as some times spurious errors were observed. Now, OpenBabel's Builder is used for the generation of rough 3D coordinates, followed by smi23d for the energy minimisation. Molecules that are eliminated by the statistical filter are now minimised in 3D using OpenBabel, thus improving dramatically their visability. In general, WebCocon should not display 2D structures any more.

Stuctures that were filtered, now have a minimized total energy generated by OpenBabel's minimisation, which is shown in red.