Berechnen

Visualisieren

Automatisieren

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Neu in ADMEWORKS ModelBuilder und ADMEWORKS Predictor

Hier sind die jeweiligen Neuerungen der ADMEWORKS ModelBuilder und ADMEWORKS Predictor Versionen aufgelistet.

ADMEWORKS ModelBuilder

ModelBuilder 7.0

  • New filter options available in 'Extract Substructures' feature.
  • SubstructureSearch support for halogens, non-metals, etc.
  • New implementation of existed descriptors: DMFRAG, CTYPE, DEDGE, DFLEX, DKAPPA, DMALP, DMCHI, DMCON, DMGEO, DMOMI, DPEND, ECCEN, SAVOL.
  • New Descriptors: HBOND (Hydrogen bonds), ESTAT (Electrotopological State Indices), AUTOCOR (AutoCorrelation).

ModelBuilder 6.0

  • Multi-core CPU support: Takes advantage of the multi-cores to speed up calculations of descriptors and analyses.
  • Improvement of the Model Wizard: New criteria to ease ranking of models automatically created by Model Wizard.
  • Support Vector Regression Feature Selection: New Feature Selection method to support quantitative data analysis.
  • Improvement of Wash molecules: Repairs molecules to be readable by ModelBuilder descriptor generators.
  • Improvement of Graph functions: Improvements in dendrograms and class division graphs for better analysis of the samples.

ModelBuilder 5.0

  • Particle Swarm Optimization.
  • MO-G descriptors.
  • All quantitative models (including PLS and RSVM) display not only R2 but also RMSE values.