toddm

This is lovely, great to see science like this! Many thanks to you and your colleagues!

Us old UNIX guys would likely go for cut for this sort of task:

     cut -d " " -f1-2,4-5 file.txt

where file.txt is:

     one two three four five

and the return is:

     one two four five

!

Frank Zappa notably said that "nobody looks good wearing brown lipstick."

Except, of course, Silicon Valley, which was before his time but fully predicted in his music as early as 1978.

I can only hope Altman and his ilk are footnotes to history as much as FZ remains a headline.

This is really cool and fun!

I don't know much about the security issues others have raised, but if you're good enough to make this thing then I deserve to be pwned by you.

Chapeau!

What does deprecation of an upstream file format - still the most widely-used one, by the way - have to do with support of said format by someone else's software? If anything, it illustrates backward compatibility. And it has nothing to do with a web page describing the use of LEaP. Your comment is simply not germane.

LEaP supports the mol2 format as illustrated in the OP's link, which is substantially better than the PDB format; but again, this thread has nothing to do with file formats and everything to do with the functionality of LEaP.

Finally, it's "deprecated," not "depreciated."

Great to see LEaP (and AMBER) on the front page of HN!

Note that LEaP is one part of the AmberTools suite of programs and is used to prepare systems for subsequent molecular dynamics simulations.

- Long-time AMBER disciple/user