| Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
Repository-Maintainer: Björn Grüning Repository-Development: https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox |
| Repository package_openbabel_2_3 revision ae369c08a2a7 owned by iuc |
| Repository package_eigen_3_1 revision baedf7f82cc3 owned by iuc (prior install required) |
| Repository package_cmake_3_2_3 revision 1aea698a1c63 owned by iuc (prior install required) |
| Repository package_atlas_3_10 revision 98c017ec230d owned by iuc (prior install required) |
| Name | Version | Type | |
|---|---|---|---|
| cheminfolib | 0.1 | package | |
| numpy | 1.7.1 | package | |
| openbabel | 2.3.2 | package | |
| Name | Description | Version | Minimum Galaxy Version |
|---|---|---|---|
| Converts various chemistry and molecular modeling data files | 0.1 | any | |
| to meta-data value. | 0.0.1 | any | |
| for a set of molecules | 1.0 | any | |
| of every atom | 0.1 | any | |
| at a certain pH value | 1.0 | any | |
| of compounds | 1.0.0 | any | |
| similarity search based on 1D chemical features | 1.0 | any | |
| of fingerprint data sets | 0.1 | any | |
| 1.0 | any | ||
| an advanced molecular grep program using SMARTS | 0.1 | any | |
| a set of molecules from a file | 1.0 | any | |
| 1.0 | any | ||
| an advanced molecular grep program using SMARTS | 0.1 | any | |
| 1.0 | any | ||