* Use new Morgan fingerprint generator.
* Add script to build fragments database and amend score script to use it.
* Remove redundant imports.
* Response to review.
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Co-authored-by: Dave Cosgrove <david@cozchemix.co.uk>
* modernize Contrib/SA_Score/sascorer.py
this is impacted by some new deprecation warning:
we need to use rdFingerprintGenerator
* we need to use the "legacy" Morgan fingerprint length
to keep the obtained scores invariant
* Update Contrib/SA_Score/sascorer.py
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
* Update Contrib/SA_Score/sascorer.py
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
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Co-authored-by: Francois Berenger <ligand@free.fr>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
* remove all of the "from __future__" imports
* remove the first batch of rdkit.six imports/uses
* next step of rdkit.six removal
* removing xrange, range, and some maps
* next round of removals
* next round of cleanups
* fix inchi test
* last bits of "from rdkit.six" are gone
* and the last of the six stuff is gone
* strange importlib problem
