套件：openbabel（3.1.1+dfsg-9 以及其他的） [debports]
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
其他與 openbabel 有關的套件
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- dep: libc6.1 (>= 2.34)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6.1-udeb
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- dep: libgcc-s1 (>= 3.0)
- GCC 支援函式庫
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- dep: libopenbabel7 (>= 3.1.1+dfsg)
- Chemical toolbox library
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- dep: libstdc++6 (>= 13.1)
- GNU Standard C++ Library v3