pycomchem


Namepycomchem JSON
Version 0.3 PyPI version JSON
download
home_pagehttps://github.com/stuchalk/pyComChem
SummaryPython library for accessing the CommonChemistry.org API
upload_time2023-03-26 15:13:16
maintainer
docs_urlNone
authorStuart Chalk
requires_python>=3.7,<4.0
licenseMIT
keywords common chemistry api cas registry number
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            ## pyComChem
A Python package to access data via the CommonChemistry.org API.

A revised version of the CommonChemistry website, originally at commonchemistry.org, has been redeveloped
into a much larger (~500K) database of CAS Registry Numbers and now includes an API for programmatic access.

This package provides access to the API to search the database and extract chemical metadata, images, and mol files.

Currently available commands are:

- query - search either and exact string or substring
- detail - full metadata retrieval
- key2cas - specialized function to return the CAS Registry Number of a compound from its InChIKey
- chemimg - download structural images an `.svg`, `.png`, or `.ps` files

Future improvements will include

- molfile - download the mol file of a compound
- additional specialized functions

            

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