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 Topic > Chemoinformatics
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6 projects in result set.
0. 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 |
1. Test for point containment in polyhedron - This project provides a function to test whether a point is contained within a closed three-dimensional polyhedron, defined by a triangular mesh. A two-dimensional version for polygons is also provided.
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Registered: 2010-04-25 17:27 |
2. 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 |
3. 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 |
4. inspectr - Handling and analysis of Vis-NIR spectra, especially for soil science.
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Registered: 2011-06-08 03:22 |
5. osc - Orthogonal signal correction methods for preprocessing spectroscopic data
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Registered: 2009-08-20 11:38 |
