CrystalCMP Activity
Easy-to-use tool for fast comparison of molecular packing
Brought to you by:
janrohlicek
Activity for CrystalCMP
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Jan Rohlicek committed [r129] on Code
- PSA_ALL method added correctly to the CMD option
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CrystalCMP released /CrystalCMP_rev_128.zip
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-modification of C_RMSD with reference file
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c-RMSD method inversion test added
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- unicode atom names and folders support added
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- minor changes before release
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- several bugs repaired
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Code optimized after large testing
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- the -central_molecule cmd option repaired also for multithread version
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- adding the possibility of Multithread comparison to the cmd line option. The -central_molecule option does not work with multithread yet.
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- nogui version improved
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minor changes
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Multithread version of PackingSimilaritySmiles is ready to use!
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- an attempt to make the smiles method faster. It is, but not as much as expected
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- extracted version of OpenBabel sources (minimal version that is necessary for compilation of the CrystalCMP)
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- setting up the new project locations (additional dependencies). It is more universal, now.
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- OpenGL aspect ration corrected
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- Suggestions to DrawPackingSettingsSmiles added
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- generation of molecules bug Fixed
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- SMILES for metal-organic bug Fixed ...?
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important changes in comparing molecules
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- comparison of molecules is finished
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- comparison of molecules added
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- clustering method finished
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- zaloha z nb
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- html dendrogram is interactive
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- UPGMA, WPGMA and WARDs (not complete) cluster methods
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- speed up:
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- remmember last smiles groups obtained from the molecule
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- optimization of the automatic non-gui method
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- generation of molecules in the unit cell finally repaired (I hope)
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- bug repaired: rewrite html file with similarity matrix
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P1 troubles with generating of molecules
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- some changes for automatic comparison method
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- drawBond changed (there was a trouble with values of x, y, z very close to zero)
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- Behrnd Norwid's suggestions and observed bugs repaired (-inf error, hint, rescaling dendrogram even for very small values)
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- nogui changes
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- Frame icons
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- new icon
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- better gui for SMILES packing comparison.
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- automatic comparison seems to work well!:)
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- automatic comparison using SMILES - development started
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- nogui for hash packing is working correctly
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- smiles packing similarity is working!!!:)
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- smiles continue...
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- smiles - continue ....
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- bug repair: molecules wrongly detected in the case of non-continuos motif
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- preparation of crystal packing comparison for SMILES notation
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- OpenBabel and SMILES introduced
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- UNICODE
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- x64
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progress bar and some other improvements...
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- correct application of inversion (valid for all space groups)
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- bug repair: xml file had troubles with similarity packing. The inversion was incorrectly applied.
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- OpenGL model is nicer (little bit)
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Crystal packing:
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- option of symmetrical molecule added
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- SaveMolFiles added
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