https://github.com/andschar/chemlook

An R Package and Database containing Information on Chemicals
https://github.com/andschar/chemlook

biology chemistry chemoinformatics database r

Last synced: 22 days ago
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An R Package and Database containing Information on Chemicals

• Host: GitHub
• URL: https://github.com/andschar/chemlook
• Owner: andschar
• License: mit
• Created: 2020-09-30T09:43:31.000Z (about 4 years ago)
• Default Branch: master
• Last Pushed: 2022-12-15T09:12:14.000Z (about 2 years ago)
• Last Synced: 2023-08-16T09:55:29.025Z (over 1 year ago)
• Topics: biology, chemistry, chemoinformatics, database, r
• Language: R
• Homepage:
• Size: 238 KB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# 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](https://zenodo.org/record/5947275).

### From R

#### Installation

```r

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.

```r

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](https://zenodo.org/record/5947275)

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](https://github.com/andschar/chemlook/issues) tracker.