merkys / ChEMBL-duplicate-test

Attempt to repeat the ChEMBL duplicate test as described in O'Boyle (2012), doi:10.1186/1758-2946-4-22

ChEMBL duplicate test

This is an attempt to repeat the ChEMBL duplicate test as described in O'Boyle (2012).

Running

To run the workflow:

1. Ensure Open Babel v2.3.2 (the version used in the publication) is installed and executable using obabel.

2. Install IPC::Run3 Perl module.

3. Execute make distclean to cleanup precomputed results.

4. Execute make (-j should help to speed up a bit using parallel processes).

License

ChEMBL v13 (version used in the publication) data is downloaded on-the-fly and is licensed under CC-BY-SA 3.0 Unported. The Makefile is CC0.