Hi there,
As some of you know, I would like to remove all convenience functions
from classes in Open Babel. I would like to explain why.
It's hard to exactly define a convenience function, but it's an
addition to the API that is implemented entirely using existing API
calls and that makes it eas
Hi Noel,
I agree with you and must say that in 99.99% of cases it's the right way to
do. Although I still believe the convenient functions, especially the ones
that loop over stuff, are extremely useful when called from Python - they
are just so much faster. I'd be happy with some external place w
Hi Noel,
I'm in, too.
Spotting these convoluted approaches may be a great opportunity to identify
places where the API should be streamlined.
About the PDB atom name, unfortunately I don't fully understand the performance
issue implied in my suggestion, but from an interface point of view, it se
> 2. The GetAtomicNum() will be a compiled prefix tree using switch
> statements. Right now, if you ask what is the atomic number of Fermium
> (element 100), it will do 100 string comparisons.
Fair enough - does it make sense to hand-write the switch statements, though?
> 4. We can add an enum fo
> About the PDB atom name, unfortunately I don't fully understand the
> performance issue implied in my suggestion, but from an interface point of
> view, it seems more intuitive to access an atom property from OBAtom instead
> of going back to the OBResidue (and pass the OBAtom).
The OBAtom sh
On Sat, Feb 25, 2017 at 6:06 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > 2. The GetAtomicNum() will be a compiled prefix tree using switch
> > statements. Right now, if you ask what is the atomic number of Fermium
> > (element 100), it will do 100 string comparisons.
>
> Fair en
These days I've got a Python script that generates switch statements.
On 25 Feb 2017 11:06 p.m., "Geoffrey Hutchison"
wrote:
> > 2. The GetAtomicNum() will be a compiled prefix tree using switch
> > statements. Right now, if you ask what is the atomic number of Fermium
> > (element 100), it will
