missing option 'get_simple_rules'

[silvanliechti]

Hello,

I just attempted to download all the simple btrules of the BBD package. My idea was to just apply get_rules() to the BBD package. However, this returns simple AND parallel rules, which in my case is unfortunate bc I only want simple rules.
To my surprise, there does not seem to be a function to only extract simple rules. Currently, the get_simple_rules() function only exists IF it is applied directly to a parallel rule (see image).
Of course, I can work around this, but it would be nice to have a function that gives you a list of all simple rules. Or better yet, a function which extracts the simple rules from all the rules. That way, no info is lost, and the simple rule could be mapped back to the parallel rule if desired.
Thanks :)

[lorsbach]

Couldn't we simply check the class?

rules = BBD.get_rules()
simple_rules = filter(lambda r: isinstance(r, SimpleRule), rules)

for r in simple_rules:
    print(r.apply_to_smiles('CCN(CC)C(=O)C1=CC(=CC=C1)C'))

We could add a kwarg to get_rules like get_rules(only_simple_rules=False)

[silvanliechti]

Yes, this is also what I then did as a work-around. My thought was rather focused on making it more convenient for users who are less experienced with programming.
I like the idea of kwargs. A user could easily check the documentation and find this option.