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8 projects in result set.
Bayesian AuTomated Metabolite Analyser - Bayesian AuTomated Metabolite Analyser for NMR data (BATMAN). A package for estimating metabolite concentrations from Nuclear Magnetic Resonance spectral data using a specialised MCMC algorithm.
Tags: NMR, Metabolomics, Bayesian, Bioinformatics, Chemoinformatics

Activity Percentile: 0
Activity Ranking: 0
Registered: 2011-03-10 13:46

QSAR metrics - Implementation of the classical metrics for QSAR like Q2 and R2 pred (Q2 external) and set of novel rm2 metrics to be applied in differentiating the “good” (predictive) models from the “bad” (low predictive).
Tags: Bioinformatics, Chemoinformatics, Multivariate Analysis, Multivariate Regression
This project has not yet categorized itself in the Trove Software Map


Activity Percentile: 0
Activity Ranking: 0
Registered: 2012-11-24 18:15

Soil Spectroscopy and Chemometrics - Methods for soil spectroscopy and chemometrics involving spectral data conversion, calibration and prediction methods
Tags: Chemoinformatics, Multidimensional Scaling, soil, soil texture, spectroscopy

Activity Percentile: 0
Activity Ranking: 0
Registered: 2014-03-12 09:53

Toolbox for chemoinformatics - Basic tools for chemoinformatics, including manipulations with chemical structures, reading/writing files, computing descriptors, building SAR/QSAR/QSPR models, predicting properties of chemical compounds, etc.
Tags: Chemoinformatics

Activity Percentile: 0
Activity Ranking: 0
Registered: 2012-10-01 20:42

Y-Randomization - Implementation of y-randomization (also called y- scrambling or response randomization), a method said to be “probably the most powerful validation procedure”
Tags: Bioinformatics, Chemoinformatics, Multivariate Regression, RStudio
This project has not yet categorized itself in the Trove Software Map


Activity Percentile: 0
Activity Ranking: 0
Registered: 2012-11-24 18:19

forestFloor - stable: http://cran.r-project.org/web/packages/forestFloor/index.html dev: https://github.com/sorhawell/forestFloor forestFloor is a package to visualize random forest
Tags: C++, Regression, Bioinformatics, Chemoinformatics, FNN, Machine Learning, Rcpp, classification, cross-validation, data mining, k-NN, nonlinear models, random forest
This project has not yet categorized itself in the Trove Software Map


Activity Percentile: 0
Activity Ranking: 0
Registered: 2015-01-01 21:32

qsaR in R - This project aims at building a flexible framework for working with QSAR in R.
Tags: Bioinformatics, Chemoinformatics

Activity Percentile: 0
Activity Ranking: 0
Registered: 2012-10-22 23:24

resemble - This package implements functions for spectral similarity/dissimilarity analysis and memory-based learning (MBL) for non-linear modelling in complex spectral datasets. MBL is also known as local modelling in the chemometrics literature.
Tags: Chemoinformatics
This project has not yet categorized itself in the Trove Software Map


Activity Percentile: 0
Activity Ranking: 0
Registered: 2014-03-14 06:51

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Vienna University of Economics and Business University of Wisconsin - Madison Powered By FusionForge