List of Open Babel Commands

Q

How many command line tools are provided in the Open Babel package?

✍: FYIcenter.com

A

By default, Open Babel package provides the following command line tools:

  • babel (obabel) - Convert chemistry and molecular modeling data files.
  • obchiral - Print molecular chirality information.
  • obconformer - Generate conformer coordinates.
  • obenergy - Calculate the energy for a molecule.
  • obfit - Superimpose two molecules based on a pattern.
  • obgen - Generate 3D coordinates for a molecule.
  • obgrep - Advanced-search molecules using SMARTS.
  • obminimize - Optimize the geometry, minimize the energy for a molecule.
  • obprobe - Create electrostatic probe grid.
  • obrotamer - Generate conformer/rotamer coordinates.
  • obrotate - Batch-rotate dihedral angles matching SMARTS patterns.

 

"obchiral" - Print Chirality Information

Other Open Babel Commands

Other Open Babel Commands

⇑⇑ Open Babel Tutorials

2020-11-22, 631👍, 0💬