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        "author": "Lars Yunker",
        "author_email": "",
        "bugtrack_url": null,
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            "Development Status :: 5 - Production/Stable",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Operating System :: OS Independent",
            "Programming Language :: Python :: 3",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Information Analysis"
        ],
        "description": "# mass-spec-python-tools: mass spec made easier\n\n### What is it?\nThis is a collection of scripts to aid in the processing and interpretation of mass spectrometric data. \n\nThe project was created by Lars Yunker at the University of Victoria, Victoria, B.C.\n\n### Requirements and Installation:\nThis package has been written for python 3.5+.\n\n##### Getting started\n\nThis framework is available on PyPI. To install, execute\n\n`pip install pythoms`\n\nin the command line.\n\nPyPI installations do not include the scripts in this repository.\nIf you wish to use these scripts, download the entire repository to a\nfolder on your computer, run `pip install -r requirements.txt` with that\nfolder as the current working directory (installs the dependencies),\nand execute the scripts as needed.\n\n* Python users interested in applying the scripts directly can edit the\n    input parameters in the files.\n* Developers can import many of the classes to create scripts tailored to\n    their needs.\n\n### Errors and Contributing\nIf you encounter an error, please submit an Issue in Github with as much\ninformation as possible.\n\nThings that are helpful to include:\n* the raw file you were trying to parse (zip it first)\n* the exact parameters you were using\n* any additional files you were supplying to the script\n* the error output\n\nWe welcome contributions, so if you're interested in contributing please\nemail larsy[at]uvic{dot}ca. Particularly, we are in need of mzML file\nexamples where the data was not generated by Proteowizard (intially from\na Waters instrument).\n\n### Scripts:\n\n##### PyRSIR\nThis script takes supplied raw and parameters files and generates\nreconstructred single ion monitoring traces. For specific instructions\non using the PyRSIM script, see [this tutorial video](https://www.youtube.com/watch?v=zc8i54EiCGY)\n\n##### isotope pattern overlay\nTakes a supplied mass spectrum and overlays the predicted isotope pattern\nonto it.\n\n##### video frame renderer\nA tool for generating a series of images showing mass spectrum and\ntraces which can be combined into a video.\n\n##### y-axis zoom figure\nRenders a series of images which zoom into the y-axis to illustrate the\ndynamic range of mass spectrometers.\n\n### Highlighted Modules\n##### molecule\nContains classes for describing the physico-chemical properties of molecules.\nThe `IPMolecule` class contains algorithms for predicting the\nisotope pattern of said molecule.\n\n##### spectrum\nContains an efficient helper class for combining spectra of different\nshape and managing impractically precise x values.\n\n##### mzML\nContains classes for interacting with mzML files in a pythonic manner.\n\n### License\nThese tools are licensed under the MIT license.\n\n",
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        "keywords": "mass spectrometry,mass spec,mzML,isotope pattern,HUPO PSI-MS",
        "license": "MIT",
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        "name": "pythoms",
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