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Files

gedeck 8a5403f176 Refactor FeatFinderCLI and add unittests (#1299 )

* 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

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

AddIssue.py

Replace has_key use in Python (#issue1042) (#1132 )

2016-10-29 04:41:57 +02:00

FeatFinderCLI.py

Refactor FeatFinderCLI and add unittests (#1299 )

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

MailResults.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

NightlyBuildAndTest.sh

we're going to call the package rdkit, not pyRDKit

2009-01-26 20:08:53 +00:00

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

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.