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Paket: python-openbabel (2.3.2+dfsg-3build1)

Chemical toolbox library (python bindings)

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 contains the Python binding.

python-openbabel ile İlgili Diğer Paketler

  • bağımlılıklar
  • tavsiye edilen
  • önerilen
  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
    dep: libc6 (>= 2.4) [i386]
  • dep: libgcc1 (>= 1:3.4)
    GCC support library
  • dep: libopenbabel4v5
    Chemical toolbox library
  • dep: libstdc++6 (>= 5.2)
    GNU Standard C++ Library v3
  • dep: python
    interactive high-level object-oriented language (default version)
    dep: python (<< 2.8)
    dep: python (>= 2.7)

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Tüm mevcut mimariler için indir
Mimari Paket Boyutu Kurulu Boyut Dosyalar
amd64 634,2 kB4096 kB [dosya listesi]
i386 624,5 kB4029 kB [dosya listesi]