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Пакет: openbabel (3.1.1+dfsg-6ubuntu5)

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:

 * 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

Другие пакеты, относящиеся к openbabel

  • зависимости
  • рекомендации
  • предложения
  • dep: libc6 (>= 2.34)
    GNU C Library: Shared libraries
    также виртуальный пакет, предоставляемый libc6-udeb
  • dep: libgcc-s1 (>= 3.3.1)
    GCC support library
  • dep: libopenbabel7 (>= 3.1.1+dfsg)
    Chemical toolbox library
  • dep: libstdc++6 (>= 11)
    GNU Standard C++ Library v3

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