Binary package “openbabel” in ubuntu jammy
Chemical toolbox utilities (cli)
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows one to search, convert, analyze, or store data from
molecular modeling, chemistry, solid-state materials, biochemistry, or related
areas. Features include:
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* Hydrogen addition and deletion
* Support for Molecular Mechanics
* Support for SMARTS molecular matching syntax
* Automatic feature perception (rings, bonds, hybridization, aromaticity)
* Flexible atom typer and perception of multiple bonds from atomic coordinates
* Gasteiger-Marsili partial charge calculation
.
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
.
This package includes the following utilities:
* obabel: Convert between various chemical file formats
* obenergy: Calculate the energy for a molecule
* obminimize: Optimize the geometry, minimize the energy for a molecule
* obgrep: Molecular search program using SMARTS pattern
* obgen: Generate 3D coordinates for a molecule
* obprop: Print standard molecular properties
* obfit: Superimpose two molecules based on a pattern
* obrotamer: Generate conformer/rotamer coordinates
* obconformer: Generate low-energy conformers
* obchiral: Print molecular chirality information
* obrotate: Rotate dihedral angle of molecules in batch mode
* obprobe: Create electrostatic probe grid
Source package
Published versions
- openbabel 3.1.1+dfsg-6ubuntu5 in amd64 (Proposed)
- openbabel 3.1.1+dfsg-6ubuntu5 in amd64 (Release)
- openbabel 3.1.1+dfsg-6ubuntu5 in arm64 (Proposed)
- openbabel 3.1.1+dfsg-6ubuntu5 in arm64 (Release)
- openbabel 3.1.1+dfsg-6ubuntu5 in armhf (Proposed)
- openbabel 3.1.1+dfsg-6ubuntu5 in armhf (Release)
- openbabel 3.1.1+dfsg-6ubuntu5 in ppc64el (Proposed)
- openbabel 3.1.1+dfsg-6ubuntu5 in ppc64el (Release)
- openbabel 3.1.1+dfsg-6ubuntu5 in riscv64 (Proposed)
- openbabel 3.1.1+dfsg-6ubuntu5 in riscv64 (Release)
- openbabel 3.1.1+dfsg-6ubuntu5 in s390x (Proposed)
- openbabel 3.1.1+dfsg-6ubuntu5 in s390x (Release)