Peter Gedeck

Inconsistent enumeration of rooted torsions

2

**Describe the bug** In special cases, the enumeration of rooted topological torsions depends on the order of atoms in the molecule. Topological torsions that are rooted at a specific atom...

Incorrect documentation for rdMolStandardize.SuperParent and rdMolStandardize.StereoParent

5

**Describe the bug** The documentation for `rdMolStandardize.SuperParent` and `rdMolStandardize.StereoParent` states `AtomPairsParameters` as the type of the configuration (https://www.rdkit.org/docs/source/rdkit.Chem.MolStandardize.rdMolStandardize.html) The type of parameters for `superParent` and `stereoParent` is however `CleanupParameters`: (https://www.rdkit.org/docs/cppapi/namespaceRDKit_1_1MolStandardize.html#ad4763a7c4d23956cb13b83b6fe571cf2)...

It seems that if pydotplus is installed, but graphviz is missing, the import of pydotplus fails. As the code hides the error message, check if we can provide a better...

Rewrite construct_df and add tests

3

Closes #16, #14, #9 - Function `construct_df` is rewritten to work with the most recent pandas version. - Add infrastructure to run tests in docker containers - Add github actions...

This code from your README file worked until pandas was updated to 1.5.0. ``` from doepy import build df = build.full_fact( { 'Pressure':[40,55,70], 'Temperature':[290, 320, 350], 'Flow rate':[0.2,0.4], 'Time':[5,8]} )...

Correct intercept

2

If I understand the code correctly, the intercept is at result.x[0]

**Describe the problem** Code has changed. New zip files are required. Also update the Install_packages notebook.

- Add date of last change to notebook exports - Find way of having a last update date on the github.io pages

**Describe the problem** Deprecation warnings are not identified during tests. See if we can add code to identify warnings to address early on.