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dosorio / Peptides

An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.
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create pI2 #14

Closed jspmccain closed 7 years ago

jspmccain commented 7 years ago

Updated pI() function to reduce memory and time consumption. Instead of exhaustive search of pHs, then finding minimum, using one-dimensional optimization to search for best pH.

Yields same results as pI(), but ~5% of the time and less memory.

tpoisot commented 7 years ago

@jspmccain , you'll need to add docstrings to this function to make sure it is documented, exported, ...

http://r-pkgs.had.co.nz/ is a great resource about the rOxygen format.

I'd also remove the commented lines, some are not needed, others should be expressed as tests.

dosorio commented 7 years ago

Hi @jspmccain and @tpoisot

I have rewritten the charge function in C++ to do it more efficient. Using a variation I have used the optimized approach suggested by you into the pI function. All functions are ready and fully documented to be used.

To install it while I send the new version to CRAN just type: devtools::install_github("dosorio/Peptides")

Thanks for use the Peptides package