Download, open, and query ChEMBL through SQLite
Project description
chembl_downloader
Don't worry about downloading/extracting ChEMBL or versioning - just use chembl_downloader
to write code that knows
how to download it and use it automatically.
Installation
$ pip install chembl-downloader
Download A Specific Version
import chembl_downloader
path = chembl_downloader.download(version='28')
After it's been downloaded and extracted once, it's smart and doesn't need to download again. It gets stored
using pystow
automatically in the ~/.data/chembl
directory.
We'd like to implement something such that it could load directly into SQLite from the archive, but it appears this is a paid feature.
Download the Latest Version
First, you'll have to install bioversions
with pip install bioversions
, whose job it is to look up the latest version of many databases. Then, you can modify
the previous code slightly by omitting the version
keyword argument:
import chembl_downloader
path = chembl_downloader.download()
The version
keyword argument is available for all functions in this package, but like the username and password will
be omitted for brevity.
Automate Connection
Inside the archive is a single SQLite database file. Normally, people manually untar this folder then do something with the resulting file. Don't do this, it's not reproducible! Instead, the file can be downloaded and a connection can be opened automatically with:
import chembl_downloader
with chembl_downloader.cursor(version='28') as cursor:
cursor.execute(...) # run your query string
rows = cursor.fetchall() # get your results
You now know everything I can teach you. Please use these tools to do re-usable, reproducible science!
Store in a Different Place
If you want to store the data elsewhere using pystow
(e.g., in pyobo
I also keep a copy of this file), you can use the prefix
argument.
import chembl_downloader
# It gets downloaded/extracted to
# ~/.data/pyobo/raw/chembl/29/chembl_29/chembl_29_sqlite/chembl_29.db
path = chembl_downloader.download(prefix=['pyobo', 'raw', 'chembl'])
See the pystow
documentation on configuring the storage
location further.
Download via CLI
After installing, run the following CLI command to ensure it and send the path to stdout
$ chembl_downloader
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