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CHANGELOG
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- improved behavior of library_roc_analysis_LS.py script
* v0.7.5
- requires python 3.8 if many frames are analyzed with a single process
- fixed library generation that fails with certain parameters
- fixed feature generation that can run into infinite loop
- added alternative names for ARG, ASP, GLU and Lys
* v0.7.4
- removed best pharmacophore option in pharmacophore generation
- removed make mandatory option in library generation
- removed weight options for pharmacophore generation
- added point properties component
- minor changes
* v0.7.3
- using feature core tolerance for clashes between features and heavy atoms in centroid generation
- added angle dependency for ha features in centroid generation
- added step size for trajectory analysis and centroid generation
- uses less memory
- support of pdb pharmacophore format for library and centroid generation
- pdb pharmacophore format with directionality
- changed internal pharmacophore format
- renamed folders, files and functions
- improved helper scripts
- minor changes
* v0.7.2
- added h2o dmif
- added centroid feature
- fixed bugs in helper files
- fixed error in dmif excess
- minor changes
* v0.7.1
- improved library generation
- improved exclusion volume generation
- improved topology system
- improved helper files
- added dmif excess analysis to compare dmifs
- changed hi_hb to hi_norm, allows better comparison of hydrophobicity
- improved cation-pi interactions
- corrected error in ai partner calculation
- minor changes
* v0.7.0
- separate config files for separate tasks
- dmif only mode available
- minor changes
* v0.6.3
- added t-stacking
- minor changes
* v0.6.2
- added strict distance dependency for ai
- added logging, debugging mode via command line option --verbose
* v0.6.1
- improved center function for feature generation (faster, less memory)
- renamed changes to CHANGELOG
- small changes
* v0.6.0
- added aromatic interactions
- corrected error for calculation of charged interactions
- small changes
* v0.5.0
- initial release for github