Closed merkys closed 3 years ago
I have the feeling that this project has been abandoned a few years ago, so I don't think it's likely to see this happening...
Indeed, last commit was done two years ago.
Looking at the error messages above, the fixes are:
#include <openbabel/bond.h>
#include <openbabel/math/vector3.h>
#include <openbabel/atom.h>
Thanks @baoilleach, this worked! However, I ran into the following:
xdrawchem/ioiface.cpp: In member function ‘void IOIface::convertToChemData()’:
xdrawchem/ioiface.cpp:196:22: error: ‘class OpenBabel::OBAtom’ has no member named ‘IsCarbon’
196 | if ( !atom1->IsCarbon() ) {
| ^~~~~~~~
IsCarbon()
seems to be gone in OB3. Is there a way to get around this?
That's one of the examples I wrote up at https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#handling-of-elements-and-related-information. Instead of IsCarbon()
use GetAtomicNum() == 6
.
Thanks @baoilleach for the superb link, GetAtomicNum() == 6
does the trick. Will soon open a PR.
Open Babel 3 has been released recently. It would be great if xdrawchem could support it. For now trying to build it with Open Babel 3 results in the following:
...