chemistry_tools¶
Python tools for analysis of chemical compounds
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
chemistry_tools can be installed with pip:
$ pip install chemistry_tools
Documentation