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 Topic > Chemoinformatics
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9 projects in result set.
0. inspectr - Handling and analysis of Vis-NIR spectra, especially for soil science.
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Registered: 2011-06-08 03:22 |
1. hyperSpec - hyperSpec is a R package to handle hyperspectral data, i.e. spectra plus further information such as spatial location, time, concentrations, etc.
Such data are frequently encountered in Raman, IR, NIR, UV/VIS, NMR, mass spectroscopy, AAS / AES, ...
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Registered: 2009-02-23 09:27 |
2. fingerprint - Read and handle molecular fingerprint data generated by various cheminformatics tools. The package reads in a variety of formats and implements multiple similarity and dissimilarity metrics.
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Registered: 2008-10-21 19:34 |
3. 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.
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Registered: 2012-10-01 20:42 |
4. CHNOSZ - A package for thermodynamic modeling in geochemistry and biochemistry,
with functions for equilibrium activity diagrams and chemical affinities of reactions,
supported by an extensive thermodynamic database and group additivity for proteins.
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Registered: 2011-05-13 20:48 |
5. seacarb - seacarb is an R package that calculates various parameters of the carbonate system in seawater. The package is available on CRAN and it is used in several large international programs like EUROTHROPH, CARBOOCEAN and EPOCA.
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Registered: 2008-12-24 09:50 |
6. OrgMassSpecR: Organic Mass Spectrometry - Organic/biological mass spectrometry data analysis. The development version of OrgMassSpecR is on GitHub (https://github.com/OrgMassSpec) and the stable version is on CRAN (https://cran.r-project.org/). The R-Forge repository is an archive.
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Registered: 2009-04-28 20:04 |
7. chemosensors - This package introduces a software tool that allows for the design of synthetic experiments in machine olfaction.
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Registered: 2012-01-19 14:28 |
8. QSAR Data Sets - Molecular descriptors and outcomes for several public domain data sets
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- Topic : Machine Learning : Model Selection and Validation [Filter]
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Registered: 2010-09-19 03:40 |
