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Refactor FeatFinderCLI and add unittests (#1299)

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* 1194: Review assignments of range in Python code 

Task-Url: https://github.com/rdkit/rdkit/issues/1194
Either wrapped the range expression into a list or made sure that the
code is working with a range object.

* Refactored FeatFinderCLI script

* Add unit test file for CLI apps in rdkit.Chem

Add tests for FeatFinderCLI

* Renamed the unit test file

* Slight improvement to test coverage

* Address comments from review

* Add script to Scripts folder #1305
This commit is contained in:
gedeck
2017-02-10 02:03:59 -05:00
committed by Greg Landrum
parent 6152165ad3
commit 8a5403f176
5 changed files with 158 additions and 76 deletions
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Scripts/FeatFinderCLI.py Normal file
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#!python
'''
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.
Use 'FeatFinderCLI.py --help' for further information
'''
from rdkit.Chem import FeatFinderCLI
FeatFinderCLI.main()

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Scripts/README.md Normal file
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# 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.