Available Immediately – Direct SARkush
We have added a lightweight GUI interface to MCPairs Online, that is immediately available to all users. This front end is similar to MyPairs and the input files are the same type. For comp.chem. the mcpcli route is still available, but this method provides is useful for those who are not comfortable working in the shell environment.
Lightweight File In – File out
On clicking the Direct SARkush button from the dashboard, a single entry screen is presented. In essence, Choose your input file and press the green Submit button to use the default settings. There is a hover-over that provides details the input file formatted. Further black “I” symbols contain information of what each setting does and the ranges that can be entered. We recommend you start with a small file of 100 compound (c.f. 20 seconds compute time) to get used to the tool and the settings.
On completion a zip file of results is returned; within that zip is a README file explaining what each file is.
It is possible to log out of MCPairs Online and wait for the email in your inbox informing that the job is ready to download. Go to ‘My Account’ → ‘Job History’ and sort the table to give the most recent job at the top. The results can then be downloaded (BTW – some output can be quite large and take a few seconds to download – be patient especially if you work at home).
Over the next year we will release an ‘in-browser’ results viewer.
In the meantime drop us an email at firstname.lastname@example.org if you would like training on this new interface, and tips’n’tricks on using the too.