This message is for PyMOL users who also use the Molecular Operating Environment (MOE), a commmercial molecular modeling package published by the Chemical Computing Group (CCG). Incentive builds of PyMOL 1.00beta23 include the latest version of what will hopefully prove to be a broadly useful capacity for reading .MOE files in PyMOL.
The basic idea is that you can do all sorts of fancy molecular calculations in MOE (an expert package) and then easily share those results with your non-computational colleagues via PyMOL session files, shows, or rendered movies simply by reading your .MOE file into PyMOL. The way it works is that each .MOE file becomes a group object in PyMOL containing multiple objects with each of the individual chains and graphics you have defined in MOE. PyMOL then attempts to mimic MOE appearance as much as practical. Note that multiple .MOE files can be loaded into a single PyMOL session, enabling you to combine and display results from an assortment of related calculations. Current PyMOL sponsors are welcome to download and try this build (1.00b23) from http://delsci.com/ip/beta using the access credentials provided on their latest invoice receipt. Please let us know how well it works with your own .MOE files -- we absolutely need more feedback on this feature! If you do experience problems, please send us your (non-proprietary!) .MOE files for troubleshooting and test-case development. Cheers, Warren PS. Although the PyMOL .MOE reader itself is not open-source, PyMOL session files and shows containing converted MOE content can be opened by open-source PyMOL builds. PPS. If you're not familiar with MOE, read more at http://www.chemcomp.com -- though it is proprietary, it has a very open architecture, well-suited for methods development. PPPS. Maestro users, stay tuned... dot-MAE is next as soon as .MOE reading proves stable and complete. - DeLano Scientific LLC Subscriber Support Services mailto:del...@delsci.info <mailto:del...@delsci.info> "Not yet a PyMOL Subscriber, but want to support the project? Email sa...@delsci.com to quote your lab, school, or employer. Thank you for sponsoring this open-source endeavor!" -WLD
