chemcad

chemcad

- Data Modeller

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Molegro Data Modeller is a cross-platform application for Data Mining, Data Modelling, and Data Visualization.The highly interactive user interface is ideal for fast and intuitive data exploration, as opposed to complex workflow based solutions or command-driven statistical products.

  • Regression: Multiple Linear Regression, Partial Least Squares, Support Vector Machines, and Neural Networks.
  • Classification: K-Nearest-Neighbors and Support Vector Machines.
  • Chemistry: 2D depictions in spreadsheets and plots. SDF and SMILES support.
  • Feature selection and cross-validation is simple to set up and use (using built-in wizards).
  • Automated fine-tuning of regression model parameters (using grid-based search).
  • Principal Component Analysis (PCA).
  • Visualization: Histograms, 2D scatter plots, 3D plots, and Spring-Mass Maps.
  • Clustering: K-means clustering and density-based clustering.
  • Built-in algebraic data transformation tool.
  • Outlier Detection.
  • Similarity Browser.
  • Correlation Matrix dialog including descriptor pruning.
  • Sophisticated subset creation: create diverse subsets by sampling from n-dimensional grids.
  • Cross-platform: Windows, Linux, and Mac OS X is supported.

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