This PR fixes the coverage filter and stops failed molecules from getting past the step. This was caused by the use of the molecule index when doing a glob search which should have been padded using zfill. The test to catch this has been updated as well.
Todos
Notable points that this PR has either accomplished or will accomplish.
[X] Fix #67
Questions
[ ] I saw some strange coverage report fails related to missing charges when testing, so I have removed all electrostatic parameter handlers is there any danger to doing this?
dotsdl
commented
3 years ago
Description
This PR fixes the coverage filter and stops failed molecules from getting past the step. This was caused by the use of the molecule index when doing a glob search which should have been padded using zfill. The test to catch this has been updated as well.
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
I saw some strange coverage report fails related to missing charges when testing, so I have removed all electrostatic parameter handlers is there any danger to doing this?Status