Re: [Cinfony-users] API for options

[Greg L. <gre...@gm...>]

On Wed, May 30, 2012 at 11:29 PM, Noel O'Boyle <bao...@gm...> wrote:
> On 30 May 2012 19:46, Adrià Cereto Massagué <adr...@ur...> wrote:
>>
>>
>> 2012/5/30 Noel O'Boyle <bao...@gm...>
>>>
>>> I'd like to come up with a sensible API for read/write options for
>>> Pybel (and other Cinfony modules).
>>>
>>> How about Molecule.write("smi", opt="A BC D=10") which (1) sets option
>>> A, (2) sets option BC, and (3) sets option D to 10?
>>>
>>> It's simple and hopefully extensible enough that we won't run into
>>> problems down the road. Any comments?
>>>
>>
>> It looks good enough for everything I can think of now. But I'm not a fan of
>> relying on
>> whitespaces in a string. I think it may be useful too for the opt parameter
>> to accept also an iterable, for example:
>> ["A", "BC", "D=10"], treating "D 10" as 'setting option "D 10" ', in a
>> similar way to what the subprocess
>> module does, although I find option names containing whitespaces to be
>> unlikely, it may not be so unlikely for values referring to a path
>> in the filesystem, but I don't know if there are such options in OpenBabel
>> at all.
>
> Yes - having an iterable makes much more sense.

Can you explain what this would translate into?
Molecule.write("smi", opt= ["A", "BC", "D=10"])
"D=10" corresponds to setting the D parameter to 10 (or is it '10'?),
but I don't understand the "A" and "BC" parameters.

As long as it's ok to only support named parameters, and it seems like
it almost has to be, i'd suggest using a dictionary. Something like
Molecule.write("smi", opt=dict(D=10,A=True,BC=True)). It's cleaner,
makes the types of the arguments explicit, and doesn't require you to
do any string parsing at all.

-greg