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Bug#916218: ITP: isospec -- Isotopic fine structure calculator




Package: wnpp
Severity: wishlist
Owner: Filippo Rusconi <lopippo@xxxxxxxxxx>

* Package name    : isospec
 Version         : 1.9.0
 Upstream Author : Micha Startek and Mateusz Lacki
* URL             : https://github.com/MatteoLacki/IsoSpec
* License         : (BSD-2-Clause)
 Programming Lang: (C++, Python and R)
 Description     : Isotopic fine structure calculator
IsoSpec implements an algorithm for fast computation of isotopologues of
chemical substances that can alternate between joint probability and peak
height threshold.

This software piece will be central in the so-called "top/middle-down
proteomics" projects at it is used to model the isotopic cluster corresponding
to a polypeptide elemental formula. There does not seem to be such a standalone
library in Debian. I will make heavy use of that library in my msXpertSuite
software, packaged as msxpertsuite in Debian.

Filippo
--

⢀⣴⠾⠻⢶⣦⠀  Filippo Rusconi, PhD
⣾⠁⢠⠒⠀⣿⡁   Scientist at CNRS
⢿⡄⠘⠷⠚⠋⠀   Debian Developer
⠈⠳⣄⠀⠀⠀⠀  http://msxpertsuite.org
         http://www.debian.org

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