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 Topic > Chemoinformatics
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17 projects in result set.
0. 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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- Development Status : 4 - Beta [Filter]
- Environment : Console (Text Based) [Filter]
- Environment : Other Environment [Filter]
- Environment : Win32 (MS Windows) [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : MacOS [Filter]
- Operating System : Microsoft : Windows [Filter]
- Operating System : POSIX : Linux [Filter]
- Programming Language : C/C\+\+ [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Graphical Models [Filter]
- Topic : Spatial Data & Statistics [Filter]
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Registered: 2010-04-25 17:27 |
1. OrgMassSpecR: Organic Mass Spectrometry - Organic/biological mass spectrometry data analysis and spectral libraries.
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Registered: 2009-04-28 20:04 |
2. osc - Orthogonal signal correction methods for preprocessing spectroscopic data
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- Development Status : 1 - Planning [Filter]
- Environment : Console (Text Based) [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Natural Language : Russian [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Computational Physics [Filter]
- Topic : Multivariate Statistics : Matrix Manipulations [Filter]
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Registered: 2009-08-20 11:38 |
3. 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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- Development Status : 2 - Pre-Alpha [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Programming Language : C/C\+\+ [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Cluster Analysis [Filter]
- Topic : Machine Learning [Filter]
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Registered: 2007-12-06 13:22 |
4. 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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- Development Status : 5 - Production/Stable [Filter]
- Environment : Console (Text Based) [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : C/C\+\+ [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
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Registered: 2008-10-21 19:34 |
5. 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
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Registered: 2008-11-09 21:42 |
6. R-CDK Libraries - The CDK libraries in the form of an R package
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Registered: 2008-10-24 21:11 |
7. R-CDK Bridge - Access the CDK from within R
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- Development Status : 5 - Production/Stable [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : Java [Filter]
- Topic : Chemoinformatics [Filter]
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Registered: 2008-10-24 21:07 |
8. 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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- Development Status : 6 - Mature [Filter]
- Environment : Console (Text Based) [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Computational Physics [Filter]
- Topic : Other/Nonlisted Topic [Filter]
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Registered: 2008-12-24 09:50 |
9. QSAR Data Sets - Molecular descriptors and outcomes for several public domain data sets
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- Development Status : 4 - Beta [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Machine Learning : Model Selection and Validation [Filter]
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Registered: 2010-09-19 03:40 |
10. chemosensors - This package introduces a software tool that allows for the design of synthetic experiments in machine olfaction.
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- Development Status : 4 - Beta [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Machine Learning [Filter]
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Registered: 2012-01-19 14:28 |
11. 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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- Development Status : 4 - Beta [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU Lesser General Public License (LGPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Bioinformatics [Filter]
- Topic : Biostatistics & Medical Statistics [Filter]
- Topic : Chemoinformatics [Filter]
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Registered: 2009-02-23 09:27 |
12. qsaR in R - This project aims at building a flexible framework for working with QSAR in R.
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- Development Status : 5 - Production/Stable [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : BSD License [Filter]
- Natural Language : English [Filter]
- Operating System : MacOS [Filter]
- Operating System : Microsoft [Filter]
- Operating System : POSIX : Linux [Filter]
- Programming Language : C/C\+\+ [Filter]
- Programming Language : Java [Filter]
- Programming Language : R [Filter]
- Topic : Biostatistics & Medical Statistics [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Machine Learning [Filter]
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Registered: 2012-10-22 23:24 |
13. Aquatic Modelling Environment (AquaEnv) - AuaEnv is an integrated development toolbox for aquatic chemical modelling focused on (ocean) acidification and CO2 air-water exchange.
It contains all necessary tools to model the pH, CO2 exchange, and aquatic acid-base chemistry in general.
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- Development Status : 5 - Production/Stable [Filter]
- Environment : Console (Text Based) [Filter]
- Environment : Win32 (MS Windows) [Filter]
- Environment : X11 Applications [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
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Registered: 2008-10-24 09:56 |
14. 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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- Development Status : 2 - Pre-Alpha [Filter]
- Environment : Console (Text Based) [Filter]
- Environment : Win32 (MS Windows) [Filter]
- Intended Audience : Developers [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
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Registered: 2012-10-01 20:42 |
15. 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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- Development Status : 4 - Beta [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Bioinformatics [Filter]
- Topic : Chemoinformatics [Filter]
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Registered: 2011-05-13 20:48 |
16. inspectr - Handling and analysis of Vis-NIR spectra, especially for soil science.
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- Development Status : 4 - Beta [Filter]
- Environment : Console (Text Based) [Filter]
- Intended Audience : End Users/Desktop [Filter]
- License : OSI Approved : GNU General Public License (GPL) [Filter]
- Natural Language : English [Filter]
- Operating System : OS Independent [Filter]
- Programming Language : R [Filter]
- Topic : Chemoinformatics [Filter]
- Topic : Environmetrics [Filter]
- Topic : Multivariate Statistics [Filter]
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Registered: 2011-06-08 03:22 |
