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

[Peter Murray-R. <pm...@ca...>]

I have compiled openbabel under Windows (DOS + gpp) and run it on a set of 
round trips (converting test.foo to test.bat and back to test.foo). I have 
CVS'ed the results to openbabel/test-set/testMols/windows - I hope this is 
a reasonable structure - it allows for other platforms to add sibling 
results. It should then be possible to ensure consistency across platforms 
by running a diff.

There are a number of problems:

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.

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 
my own list (see the CVS) of what seems to be the allowed file types. I'd 
value comments

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.

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.

	P.
--
Peter Murray-Rust, pm286 AT cam.ac.uk
Unilever Centre for Molecular Informatics, Chemistry Department
Lensfield Road, Cambridge, CB2 1EW, UK
+44-1223-336-432