Installation
For general information on installing the module and downloading the example notebooks, please refer to the HQStage documentation.
Please note that
HQS Molecules
is currently only supported on Linux.
Parts of this module require three third-party software packages that are not available for installation via pip: Open Babel, xTB and CREST.
-
Installation of
Open Babel
:
For the user to benefit from the full scope of the 2D-to-3D structure conversion functionality, we recommend installingOpen Babel
. Open Babel can be installed via the package managers of various Linux distributions (e.g.,apt
on Debian 12) or alternatively from the conda-forge channel. Note: The 2D-to-3D structure conversion functionality uses the Open Babel package as a fallback option if the structure conversion of a molecule viaRDKit
fails. It is still possible to useHQS Molecules
withoutOpen Babel
. In that case, the functionality will only be able to useRDKit
for structure conversion. -
Installation of
xTB
: To make use of the interface to the xTB program for semiempirical calculations, thextb
binary must be provided by the user in thePATH
variable. We strongly recommend to download the binary release6.7.1
from GitHub, since Hessian calculations with the GFN-FF method are known to fail with version6.7.0
. Besides that, an installation fromconda-forge
is possible, in principle, but it is known to fail for specific calculations (like e.g. Hessian calculations for linear molecules). -
Installation of
CREST
: To make use of the interface to the CREST program for conformer search, thecrest
binary must be provided by the user in thePATH
variable. We recommend downloading the binary release3.0.2
from GitHub.