Re: [Open Babel] Test results and roundtrips for openbabel under windows

[Geoff H. <hut...@me...>]

> 1. Some files types give a segfault at the *end* of the program (is this a
> memory leak). It doesn't appear to affect the operation of the program or
> the results.

OK, I'll take a look at these with the leak-checker. They don't seem to be
problems on my machine, but again, that's why we should test on many
platforms!

> 2. Some file types described as outputtable (e.g. gr96N) don't seem to
> exist and some that do (e.g. *,smi) are no longer listed. I have compiled

I'm assuming that you're using the latest version of the CVS. But have you
made sure that you've installed all the .txt files like extable.txt? Maybe
you could also give us the usage listing for your executable?

> 3. Atom types seem unhappy. In both mol2 and c3d* routines they appear as
> (say) C3~ instead of (I assume) C.3 - but I am not an expert in these.

I have no idea where a "C3~" could come from. Perhaps they've come from
the binary .h files used as a backup when the .txt data files aren't
found? You had problems wrt the -DDATADIR, right? Are these data files
found by babel?

> 4. I think the PDB format for atom names should be shifted 1 to the left -
> I have amended pdb.cpp - I think this now works for 1-character elements
> but is wrong for 2-character ones still.

Can you be a bit more explicit? Perhaps some examples would help
me--remember that I don't use PDB very much.

-Geoff