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_tools

To 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

https://github.com/mcs07/PubChemPy

Available under the MIT License

SpectrumSimilarity

Perform mass spectrum similarity calculations

Adapted from SpectrumSimilarity.R

Part of OrgMassSpecR

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)

Also based on molmass (https://github.com/cgohlke/molmass)

Licensed under the BSD 3-Clause License

Also based on Pyteomics (https://github.com/levitsky/pyteomics)

Licensed under the Apache License

Metadata

Release files for chemistry-tools 1.1.1

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for chemistry-tools 1.1.1
File	Size	Uploaded	Provenance
chemistry_tools-1.1.1.tar.gz	125.1 kB	Jun 28, 2024	Without provenance	Details

Built distribution (wheel)

Table of built distributions (wheels) for chemistry-tools 1.1.1
File	Interpreter	ABI	Platform	Reset
chemistry_tools-1.1.1-py3-none-any.whl 208.2 kB Jun 28, 2024 Without provenance	Python 3	none	any	Details

Total release size: 333.3 kB

Release files / chemistry_tools-1.1.1.tar.gz

Download URL	chemistry_tools-1.1.1.tar.gz
Size	125.1 kB
Tags	Source
SHA-256 checksum How to use checksums	`ccffbdb69b01dceaee528c9307b457888a20b3592aaa4616c6d7d129ca1e0c15`
BLAKE2b-256 checksum How to use checksums	`aec9ce160d323ff460e7056a864921e08a295e0626be42410dc1421dc2933cdc`
Upload date	Jun 28, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/5.1.1 CPython/3.9.19`

Release files / chemistry_tools-1.1.1-py3-none-any.whl

Download URL	chemistry_tools-1.1.1-py3-none-any.whl
Size	208.2 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`ec85c754eec484a4f1eee875807396d4e6be55350246ed488fa52b8d4eae30d3`
BLAKE2b-256 checksum How to use checksums	`644012da6338fb65a5b5e83a41e11acce1d5ed6d688940525637c4769d39f666`
Upload date	Jun 28, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/5.1.1 CPython/3.9.19`

Security for chemistry-tools 1.1.1

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