Utilities for the SDF-picker

Utility methods for a new pipeline that uses an SDF picker.

Internal testing (and Travis test)

A change picking up some internal test code, but primarily to check the Travis Deploy stage works.

Restructuring release

Some methods move to/from here to rdkit utils.

Bugfix release

Fixes poor internal import.

Restructured Release

v2.0.0 of the Python-based utility modules that see a separation of core utils (pipelines-utils) from those that require RDKit. The RDK-dependent utilities are the subject of a new PIP distribution (im-pipelines-utils-rdkit).

Can now stop on error

Adds -s (--stoponerror) to force the tester to stop on first failure.
Also minor adjustments in output (the PYTHONPATH value is exposed)

Retest on Windows

Adjustments for Windows execution (via GitBash)

Support for in-docker execution

Pipelines can now be validated against their Docker images by execution within a corresponding Docker container. To run in this mode use the new task: -

./gradlew runDockerPipelineTester

First PipelineTester

- Refined README

- Adds a requirements.txt file to simplify adding modules to Conda
- Redirected directories now use '-' to separate file and test names
- Moved test template to root directory
- Now using 3-digit version number