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.
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 installed by the user
OSS components installed by the user
Python packages
| name | concluded_license | |
|---|---|---|
| 0 | annotated-types | MIT |
| 1 | certifi | MPL-2.0 |
| 2 | charset-normalizer | MIT |
| 4 | idna | BSD License |
| 5 | networkx | BSD-3-Clause |
| 6 | numpy | BSD-3-Clause |
| 7 | pillow | HPND |
| 8 | pip | PSF-2.0 |
| 9 | pydantic | MIT |
| 10 | pydantic_core | MIT |
| 11 | rdkit | BSD-3-Clause |
| 12 | requests | Apache-2.0 |
| 13 | scipy | BSD-3-Clause |
| 14 | setuptools | PSF-2.0 |
| 15 | typing_extensions | PSF-2.0 |
| 16 | urllib3 | MIT |
Additional binaries
| name | license |
|---|---|
| openbabel | GPL-2.0 license |
| xtb | LGPL-3.0 |
| crest | LGPL-3.0 |