Software Map
Project Tree
Topic > Chemoinformatics |
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16 projects in result set.
0. 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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Activity Percentile: 0.00 Registered: 2009-04-28 20:04 |
1. 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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Activity Percentile: 0.00 Registered: 2011-05-13 20:48 |
2. 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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Activity Percentile: 0.00 Registered: 2010-04-25 17:27 |
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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Activity Percentile: 0.00 Registered: 2012-10-01 20:42 |
4. chemosensors - This package introduces a software tool that allows for the design of synthetic experiments in machine olfaction. | |
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Activity Percentile: 0.00 Registered: 2012-01-19 14:28 |
5. inspectr - Handling and analysis of Vis-NIR spectra, especially for soil science. | |
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Activity Percentile: 0.00 Registered: 2011-06-08 03:22 |
6. 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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Activity Percentile: 0.00 Registered: 2008-12-24 09:50 |
7. 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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Activity Percentile: 0.00 Registered: 2008-10-21 19:34 |
8. rpubchem - This project provides an interface to Pubchem compound and assay datasets, to allow direct access to the information without going through the XML files or the PubChem web interface | |
Activity Percentile: 0.00 Registered: 2008-11-09 21:42 |
9. osc - Orthogonal signal correction methods for preprocessing spectroscopic data | |
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Activity Percentile: 0.00 Registered: 2009-08-20 11:38 |
10. R-CDK Libraries - The CDK libraries in the form of an R package | |
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Activity Percentile: 0.00 Registered: 2008-10-24 21:11 |
11. R-CDK Bridge - Access the CDK from within R | |
Activity Percentile: 0.00 Registered: 2008-10-24 21:07 |
12. QSAR Data Sets - Molecular descriptors and outcomes for several public domain data sets | |
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Activity Percentile: 0.00 Registered: 2010-09-19 03:40 |
13. Cover tree for fast neighbor finding - Cover Trees for fast neighbor searching in metric spaces. A flexible interface for neighbor searching using any proximity function that is a metric. | |
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Activity Percentile: 0.00 Registered: 2007-12-06 13:22 |
14. qsaR in R - This project aims at building a flexible framework for working with QSAR in R. | |
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Activity Percentile: 0.00 Registered: 2012-10-22 23:24 |
15. 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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Activity Percentile: 0.00 Registered: 2009-02-23 09:27 |