Classes

[arm61]

Write a section introducing classes:

• class variables
• class methods/functions
• the @property decorator
• docstrings for classes

[RMeli]

@arm61 I can take this on with #23 if you want. I'll come up with a first ToC in the coming days so that we can agree on the general outline.

[RMeli]

Attributes, methods and docstrings for classes are discussed in #65.

I think the @property decorator can be easily introduced to extend the Molecule class further (for example by checking that all the element numbers are valid in the setter), in an advanced section.

[RMeli]

I suggest the following discussion for the advanced section:

• @property decorator
  • Use to set self.elements attribute with valid elements only
• Inheritance
  • Linked to Introduction to OOP #65: Molecule inherit from SimpleMolecule to avoid duplication of code (__init__ method)

Please let me know if other useful concepts should be added.

[RMeli]

Scratch that. What about a short introduction to networkx and show inheritance by deriving a molecule from networkx.Graph?

[arm61]

So using a graph network to describe a molecule?

[RMeli]

Yes, something like A Minimal Molecule API, but simplified.

[arm61]

Not opposed to the idea. In particular, cause so much of Python is about building on top of other packages.

[RMeli]

Yes, that's what I was thinking. Instead of creating something from scratch to describe inheritance I think it's good to show that you can actually inherit from third-party libraries and avoid re-inventing the wheel.

This week I'm very busy, but I'll sketch out the advanced OOP section the coming weekend or next week.

[RMeli]

I was thinking of the following for the advanced section:

• Extension for the Molecule class
  • Introduce more dunder methods
    • __repr__
    • __len__ and __getitem__ to get atoms
    • __iter__ to loop over atoms (maybe too advanced if needs to introduce iterators?)
  • Introduce decorators and @property
• Introduction to inheritance
  • Inherit a molecule from networkx.Graph
  • Explain the drawbacks of this approach

Do you have any other suggestion on what should (or shouldn't) be included?