On Tue, Sep 29, 2026, at 4:05 AM, Andrius Merkys wrote: > In preparation to address #1138824, I am looking into source packages > declaring build-dependency on librdkit-dev. votca does not link against > librdkit1, neither it directly uses anything from librdkit-dev. It uses > rdkit's Python bindings, python3-rdkit, which depend on librdkit-dev. > > I attempted building votca without neither of the binary packages from > src:rdkit, and build succeeded, with sole difference being the absence > of /usr/bin/xtp_autogen_mapping Python script and its documentation. > This led me to a conclusion that only rdkit's Python bindings are used > by votca.
Makes sense. If my memory serves correctly, the librdkit-dev dependency was needed in earlier versions for a CMake config check that didn't pick up the Python bindings otherwise. Looks like that's no longer the case, so I'll drop the B-D in the next upload. - Nicholas
