andschar / chemlook

An R Package and Database containing Information on Chemicals

Chemical Lookup

Chemical Lookup ({chemlook}) is a database and repository containing tabular information on chemicals, such as names, identifiers (e.g. CAS, InChI) as well as identifiers to other databases (e.g. Pubchem CID).

Usage

You can use the R-package {chemlook} to query the database directly from R OR you can download the data from its Zenodo-Repository.

From R

Installation

remotes::install_github('andschar/chemlook')

Example

You can query the database by different identifiers. For a detailed list see ?chemlook::cl_query(). Some examples are shown below.

require(chemlook)

cl_query('1071-83-6', from = 'cas')
cl_query('WSFSSNUMVMOOMR-UHFFFAOYSA-N', from = 'inchikey')
cl_query('DTXSID8020961', from = 'dtxsid')

Raw Data only

All the data tables are stored on the Zenodo-Respository as a SQLite file.

table	description
cl_class	Containing chemical classification information
cl_id	Table of identifiers

The tables can be merged via the unique key column cl_id.

Contribute

The information here is by no means complete and users are highly encouraged to contribute information to this database. Missing entries, wrong entries, more detailed information, you name it. Please signal issues via the Issue tracker.