Ligand Sterimol Tool - QChASM/SEQCROW GitHub Wiki

This tool can be used to calculate the L, B₁, B₂, B₃, B₄, and B₅ Sterimol parameter values for a ligand.

To calculate the Sterimol parameters, select a ligand that has either a covalent bond or a metal coordination pseudobond to another atom. Then click 'calculate parameters for selected ligands'.

The tool can also calculate Sterimol2Vec parameters, developed by the Paton group. These are the widths (B₁-B₅) at a certain distance from the center. The tool calculates the Sterimol2Vec parameters one L value at a time.

Parameters can be exported in CSV format to your clipboard or to a CSV file.

• "UMN" radii
  • main group
  • transition metals (crystal radii)
• "Bondi" radii
  • main group