HQS Molecules

Converting 2D Formulas to 3D Structures

Model Analysis

HQStage Module

The starting point for your chemical simulations

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.

Features

  • accurate 2D to 3D Structure conversion:

    • HQS Molecules converts 2D structures to 3D more successfully than tools like RDKit and OpenBabel individually.

    • The generated 3D structures are verified for correct connectivity

    • input: molecule name or molecular structural formula (SMILES or Molfile)

    • output: XYZ file

  • simplified access to functionalities from xTB and CREST:

    • single-point energy calculations

    • geometry optimizations

    • Hessian calculations

    • conformer search

  • under development: more complete and artifact free conformational ensemble than from CREST itself

With HQS Molecules you can start your simulations just from the name of a molecule or a structure formula.

Use Case

To understand many chemical properties, we need the three dimensional structure of the molecules involved. HQS Molecules provides fast and simple functionalities to generate three dimensional structures and identify the most relevant conformers from simple input like names of the molecule or structure formulas.

Get started with HQStage

HQStage can be managed using our intuitive Cloud website.