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Files

Greg Landrum 0d0cce3122 Allow installation of Python tests to facilitate testing installations (#1724 )

* first pass at adding an installation option for running the python tests

* only install the run_python_tests script if the tests themselves are installed

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

FeatFinderCLI.py

Refactor FeatFinderCLI and add unittests (#1299 )

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

PythonFormat.py

Script PythonFormat uses yapf to check the formatting of Python files

2016-10-29 17:13:13 -04:00

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

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.