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Py-openbabel
Jul 20, 2023
Chemical toolbox designed to speak the many languages of chemical data
Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry.
Features currently include
- A huge variety of common chemical file formats
- Recognition of file type based on filename extension
- SMARTS matcher
- Flexible atom typer
- Gasteiger partial charge calculation
- Hydrogen addition and deletion
- Automatic feature perception rings, hybridization, aromaticity
- Multiple conformer storage within molecules
- Command line interface development class
- Bitvector class
- Open-source/Free Software under the GNU General Public License
- Cross platform Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast…
Checkout these related ports:
- Zx - MQT ZX A library for working with ZX-diagrams
- Zotero - Reference management for bibliographic data and research materials
- Yoda - Particle physics package with classes for data analysis, histogramming
- Xtb - Semiempirical Extended Tight-Binding Program Package
- Xmakemol - Molecule Viewer Program Based on Motif Widget
- Xdrawchem - Two-dimensional molecule drawing program
- Xcrysden - Crystalline and molecular structure visualisation program
- Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
- Wxmacmolplt - Graphical user interface principally for the GAMESS program
- Wwplot - Plotting tool for experimental physics classes
- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Votca - CSG and XTP libraries for atomistic simulations
- Voro++ - Three-dimensional computations of the Voronoi tessellation
- Vmd - Molecular visualization program
- Vipster - Crystalline and molecular structure visualisation program