软件包: openbabel (2.3.2+dfsg-3build1)
openbabel 的相关链接
Trisquel 的资源:
下载源码包 openbabel:
- [openbabel_2.3.2+dfsg-3build1.dsc]
- [openbabel_2.3.2+dfsg.orig.tar.gz]
- [openbabel_2.3.2+dfsg-3build1.debian.tar.xz]
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
- Daniel Leidert
外部的资源:
- 主页 [openbabel.sourceforge.net]
相似软件包:
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:
* babel: 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
其他与 openbabel 有关的软件包
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- dep: libc6 (>= 2.4)
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libgcc1 (>= 1:3.0)
- GCC support library
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- dep: libopenbabel4v5
- Chemical toolbox library
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3