obabel

Translate chemistry-related data. More information: <https://openbabel.org/wiki/Main_Page>.

Install

All systems
curl cmd.cat/obabel.sh
Debian Debian
apt-get install openbabel
Ubuntu
apt-get install openbabel
Arch Arch Linux
pacman -S openbabel
image/svg+xml Kali Linux
apt-get install openbabel
Fedora
dnf install openbabel
Windows (WSL2)
sudo apt-get update sudo apt-get install openbabel
Raspbian
apt-get install openbabel
Dockerfile
dockerfile.run/obabel

Translate chemistry-related data. More information: <https://openbabel.org/wiki/Main_Page>.

  • Convert a .mol file to XYZ coordinates:
    obabel path/to/file.mol -O path/to/output_file.xyz
  • Convert a SMILES string to a 500x500 picture:
    obabel -:"SMILES -O path/to/output_file.png -xp 500
  • Convert a file of SMILES string to separate 3D .mol files:
    obabel path/to/file.smi -O path/to/output_file.mol --gen3D -m
  • Render multiple inputs into one picture:
    obabel path/to/file1 path/to/file2 -O path/to/output_file.png

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