IsoSpecPy is a Python library for computing isotopic distributions of molecules.

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  • License Expression: BSD-2-Clause
    SPDX License Expression
  • Author: Michał Startek, Mateusz Łącki
  • Tags isotopic distribution , mass spectrometry , chemistry , isotopic envelope , isotopologues
  • Requires: Python >=3.6
  • Provides-Extra: testing
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Project description

IsoSpec, the isotopic fine structure calculator

The main purpose of this software package is to be used as a library, mostly in mass spectrometry software. We do not provide any standalone programs, except for those in Examples directory which are intended to showcase the usage of the library.

Please see the code in Examples directory for example usage.

The software is publically available under a 2-clause BSD licence. If you require other licensing terms, please contact the authors. See LICENCE file for more details.

More details about the program may be found in the following Analytical Chemistry publications:

https://pubs.acs.org/doi/10.1021/acs.analchem.0c00959 https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b01459

See especially the Supporting Information for details about the algorithm.

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  • License Expression: BSD-2-Clause
    SPDX License Expression
  • Author: Michał Startek, Mateusz Łącki
  • Tags isotopic distribution , mass spectrometry , chemistry , isotopic envelope , isotopologues
  • Requires: Python >=3.6
  • Provides-Extra: testing
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2.3.5

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