OpenBabel
OpenBabel — свободная химическая экспертная система, в основном используемая для преобразования форматов файлов. Эта программа доступна для UNIX и Windows и распространяется на условиях GNU GPL.
OpenBabel, так же как и JOELib, основан на библиотеке OELib, которая, в свою очередь, использовала идеи из программы Babel.
Основные возможности
- Химическая экспертная система
- Преобразование форматов
- Поиск фрагментов (с помощью SMILES)
См. также
Примечания
- ↑ 1 2 Chemical Markup Language (cml, mrv)
- ↑ 1 2 3 4 5 6 7 8 Supported File Formats and Options
- ↑ 1 2 InChI format (inchi)
- ↑ 1 2 MDL MOL format (mol, mdl, sdf, sd)
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/Protein_Data_Bank_format.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/FASTA_format.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/Alchemy_format.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/Gaussian_cube_format.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/ChemDraw_binary_format.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/Crystallographic_Information_File.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/XYZ_cartesian_coordinates_format.html
- ↑ 1 2 http://openbabel.org/docs/2.3.0/FileFormats/Free_Form_Fractional_format.html
- ↑ SMILES format (smi, smiles)
- ↑ InChIKey (inchikey)
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/MCDL_format.html
- ↑ http://openbabel.org/docs/2.3.0/FileFormats/CAChe_MolStruct_format.html
Ссылки
- Домашняя страница OpenBabel Архивная копия от 25 февраля 2008 на Wayback Machine
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