[ghemical-devel] OpenBabel-1.100.2 Release Candidate 2, testers wanted

[Tommi Hassinen]

On Sun, 15 Feb 2004, Michael Banck wrote:

> http://www.stud.chemie.tu-muenchen.de/~banck/openbabel-1.100.2rc2.tar.gz

Hi,

I made some updates into the v1.01+ version (branch MANY_PROJECTS_BRANCH
in CVS); it now takes libmopac7 and openbabel CFLAGS and LIBS from
pkg-config (although no proper tests exist in configure yet).

The result is that it compiles/links fine, but there seems to be problems
with OB functionality (no wonder since the built-in version is veery old).
If I try to export a file, say in HyperChem(HIN) format, a line

	Input type not defined

is written in console, and the exported file seems to have no atoms/bonds:

	mol 1
	endmol 1

The same happens for example when exporting an Alchemy(ALC) file:

	    0 ATOMS,     0 BONDS,     0 CHARGES

Trying to use the "Build/Add Hydrogens" tool leads into a message

	1 0
	Assert at File mol.cpp Line 683

and a crash. I'll tell monday if I can find out something about this.

But I guess this is just due to some changes in OpenBabel. Everything
compiled just fine, all I had to do was to change the #include statements
from "foo.h" into <foo.h>. And the "Vector.h" had disappeared from
OpenBabel but I changed the code (it was in the "measure" mouse tool).

The code that needs to be updated is in the filetrans.h and filetrans.cpp
files ; once the v1.01+ is OK, I'll port the changes in other branches as
well.

Regards,

	Tommi