| BALL is computer software consisting of the versatile C++ class framework BALL (Biochemical Algorithms Library), a library of algorithms and data structures for molecular modelling and computational structural bioinformatics, a Python interface to this library and an open source graphical interface to BALL, the molecule viewer BALLView.
BALL has evolved from a commercial product into free-of-charge open-source software licensed under the GNU Lesser General Public License (LGPL). BALLView is licensed under the GNU General Public License (GPL) license. BALL and BALLView have been ported to the operating systems Linux, OS X, Solaris, and Windows. The molecule viewer BALLView, also developed by the BALL project team, is a C++ application of BALL using Qt, and OpenGL with the real-time ray tracer RTFact as render back ends. For both, BALLView offers three-dimensional and stereoscopic visualizing in several different modes, and applying directly the algorithms of the BALL library via its graphical user interface. The BALL project is developed and maintained by groups at Saarland University, Mainz University, and University of Tübingen. Both the library and the viewer are heavily used for education and research. BALL packages have been made available in the Debian project in April 2010. |
hg clone https://toolshed.g2.bx.psu.edu/repos/luis/ball
| Name | Description | Version | Minimum Galaxy Version |
|---|---|---|---|
| extracts fasta sequence | 1.1.0 | any | |
| create score-grids for docking | 1.1.0 | any | |
| separate all chains of a pdb file into separate pdb files | 1.1.0 | any | |
| calculate RMSD between ligand poses | 1.1.0 | any | |
| Split each multi molecule entry to separate single molecule entries | 1.1.0 | any | |
| protonate protein structures | 1.1.0 | any | |
| build side chain grid | 1.1.0 | any | |
| converts a trajectory file into a rigid transformation file | 1.1.0 | any | |
| calculate solvation free energy of a protein using AMBER | 1.1.0 | any | |
| calculate free energy of a protein | 1.1.0 | any | |
| modify molecule property tags | 1.1.0 | any | |
| removes water from PDB file | 1.1.0 | any | |
| predict activities with QSAR model | 1.1.0 | any | |
| run feature-selection on a QSAR model | 1.1.0 | any | |
| automatically find best QSAR model | 1.1.0 | any | |
| split QSAR data set | 1.1.0 | any | |
| fix bindingdb.org downloads | 1.1.0 | any | |
| rescore w/ anti-target dock-results | 1.1.0 | any | |
| analyze similarity between molecule files | 0.9 | any | |
| generate splits w/ equal property range | 1.1.0 | any | |
| create structure diagrams | 1.1.0 | any | |
| calculate similar molecules in a library | 1.1.0 | any | |
| add missing atoms to protein structures | 1.1.0 | any | |
| detect binding pocket | 1.1.0 | any | |
| rescore docking results | 1.1.0 | any | |
| quality check for proteins structures | 1.1.0 | any | |
| separate ligand and receptor | 1.1.0 | any | |
| evaluate quality of a QSAR model | 1.1.0 | any | |
| create a QSAR model | 1.1 | any | |
| calculate binding energy of two proteins using AMBER | 1.1.0 | any | |
| scoring protein-carbohydrate interactions | 1.1.0 | any | |
| creates crystals | VERSION | any | |
| converts pose indices into PDB files | 1.1.0 | any | |
| check residues to debug a protein structure wrt to PDB conventions | 1.1.0 | any | |
| generate ROC or enrichment plots | 1.1.0 | any | |
| check molecules for errors | 1.1.0 | any | |
| interconvert molecular file-formats | 1.1.0 | any | |
| build a peptide | 1.1.0 | any | |
| define spatial constraint | 1.1.0 | any | |
| generate 3D coordinates for small molecules | 1.1.0 | any | |
| define interaction constraint | 1.1.0 | any | |
| extracts docking clusters | 1.1.0 | any | |
| Target-specific Grid-Rescoring, training | 1.1.0 | any | |
| plot molecule properties | 1.1.0 | any | |
| find strongly bound waters | 1.1.0 | any | |
| filter molecule files | 0.9 | any | |
| fast clustering of compounds using 2D binary fingerprints | 1.1.0 | any | |
| find strongly interacting residues | 1.1.0 | any | |
| retrieve pdb-file from pdb.org | 1.1.0 | any | |
| clusters docking poses | 1.1.0 | any | |
| computes bond order assignments for a ligand | 1.1.0 | any | |
| Iterative Multi-Greedy Docking | 1.1.0 | any | |
| generate QSAR data set | 1.1.0 | any | |
| Target-specific Grid-Rescoring | 1.1.0 | any | |
| splits SnapShots into PDB files | 1.1.0 | any | |
| split molecule files | 1.1.0 | any | |
| merge docking output files | 1.1.0 | any | |
| generate combinatorial lib | 1.1.0 | any | |
| transfer part. charges between files | 1.1.0 | any | |
| predict molecule activities with QSAR model | 1.1.0 | any | |
| combine molecular files | 1.1.0 | any | |
| computes RMSD between protein poses | 1.1.0 | any | |
| extension | type | mimetype | subclass |
|---|---|---|---|
| gv | galaxy.datatypes.data:Text | ||
| ac | galaxy.datatypes.data:Text | ||
| drf.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| xyz | galaxy.datatypes.data:Text | ||
| grd.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| brk.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| mol.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| xyz.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| ini | galaxy.datatypes.data:Text | ||
| hin.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| bngrd.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| smi.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| sdf.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| ent.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| grd | galaxy.datatypes.data:Text | ||
| ent | galaxy.datatypes.data:Text | ||
| smi | galaxy.datatypes.data:Text | ||
| mol2.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| dcd | galaxy.datatypes.data:Text | ||
| txt.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| bngrd | galaxy.datatypes.data:Text | ||
| mol2 | galaxy.datatypes.data:Text | ||
| pdb.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| dat | galaxy.datatypes.data:Text | ||
| sdf | galaxy.datatypes.data:Text | ||
| mol | galaxy.datatypes.data:Text | ||
| hin | galaxy.datatypes.data:Text | ||
| mod | galaxy.datatypes.data:Text | ||
| csv.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| brk | galaxy.datatypes.data:Text | ||
| eps | galaxy.datatypes.binary:Binary | ||
| ac.gz | galaxy.datatypes.binary:Binary | multipart/x-gzip | |
| sd | galaxy.datatypes.data:Text | ||
| pdb | galaxy.datatypes.data:Text | ||
| drf | galaxy.datatypes.data:Text | ||