HQS Molecules

2D structural formulas serve as the primary language for chemists. However, accurate three-dimensional representations of molecules are essential for conducting chemical simulations. Traditionally, obtaining these 3D structures in their right conformations involves a significant amount of manual work. HQS Molecules is a tool designed to automate this initial step in your simulation process, streamlining your journey through the world of chemical simulations.

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Linux only

Please note that HQS Molecules is currently only supported on Linux.

Installation hint

Please note the additional installation instructions for HQS Molecules in the documentation.

Documentation

The detailed Documentation of HQS Molecules.

Open-source software components

OSS components delivered with HQS Molecules

OSS components installed by the user

Python packages

nameconcluded_license
0contourpyBSD-3-Clause
1cyclerBSD-3-Clause
2fonttoolsMIT
4kiwisolverBSD License
6matplotlibPSF-2.0
7numpyBSD-3-Clause
8opt-einsumMIT
9packagingApache-2.0
10pillowHPND
11pipPSF-2.0
12pyparsingMIT
13python-dateutilApache-2.0
14scipyBSD-3-Clause
15setuptoolsPSF-2.0
16sixMIT
17sparse_dot_mklMIT

Additional binaries

namelicense
openbabelGPL-2.0 license
xtbLGPL-3.0
crestLGPL-3.0

Additional dependency license files