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Files

Francois Berenger 645642a9f5 added Scripts/test.sh (#2243 )

* added Scripts/test.sh

* added optional build dir parameter

2019-03-22 15:58:29 +01:00

create_deb_packages.sh

update to python3 (#2350 )

2019-03-14 08:10:10 +01:00

FeatFinderCLI.py

Refactor FeatFinderCLI and add unittests (#1299 )

2017-02-10 08:03:59 +01:00

PythonFormat.py

Remove a bunch of Python2-related warts (#2315 )

2019-03-06 20:43:49 -05:00

README.md

Refactor FeatFinderCLI and add unittests (#1299 )

2017-02-10 08:03:59 +01:00

run_python_tests.py

Allow installation of Python tests to facilitate testing installations (#1724 )

2018-02-05 08:23:49 -05:00

test.sh

added Scripts/test.sh (#2243 )

2019-03-22 15:58:29 +01:00

README.md

RDKit scripts

This folder contains a number of scripts that make use of RDKit functionality.

Pharmacophores

FeatFinderCLI

FeatFinderCLI reads molecules as SMILES from the first column of a tab, comma or space separated file and annotates the atoms of the molecules with their pharmacophore property.