Chemistry Tools
Python tools for analysis of chemical compounds.
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Installation
chemistry_tools can be installed from PyPI or Anaconda.
To install with pip:
$ python -m pip install chemistry_toolsTo install with conda:
- First add the required channels
$ conda config --add channels https://conda.anaconda.org/conda-forge $ conda config --add channels https://conda.anaconda.org/domdfcoding
- Then install
$ conda install chemistry_tools
lookup and pubchem adapted from PubChemPy
Python interface to the PubChem REST API
Copyright 2017 Matt Swain <m.swain@me.com>
https://github.com/mcs07/PubChemPy
Available under the MIT License
SpectrumSimilarity
Perform mass spectrum similarity calculations
Adapted from SpectrumSimilarity.R
Part of OrgMassSpecR
Copyright 2011-2017 Nathan Dodder <nathand@sccwrp.org>
https://cran.r-project.org/web/packages/OrgMassSpecR/index.html
Available under the BSD 2-Clause License
elements and formulae
Provides properties for the elements in the periodic table, and functions for parsing formulae and calculating isotope distributions.
Calculations are based on the isotopic composition of the elements. Mass deficiency due to chemical bonding is not taken into account.
Examples of valid formulae are H2O, [2H]2O, CH3COOH, EtOH,
CuSO4.5H2O, and (COOH)2. Formulae are case sensitive.
Based on ChemPy (https://github.com/bjodah/chempy)
Copyright (c) 2015-2018, Björn Dahlgren
All rights reserved.
Also based on molmass (https://github.com/cgohlke/molmass)
Copyright (c) 1990-2020, Christoph Gohlke
All rights reserved.
Licensed under the BSD 3-Clause License
Also based on Pyteomics (https://github.com/levitsky/pyteomics)
Copyright (c) 2011-2015, Anton Goloborodko & Lev Levitsky
Licensed under the Apache License