Search Results for "all-in-one" - Page 4
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Showing 135 open source projects for "all-in-one"
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nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository... -
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fluids-sh
acquire fluid properties from the NIST Chemistry WebBook
... to "click" through three web pages and export the result - you can do it with one command in the shell! This makes it possible to introduce it in shell scripts to automatize the analysis of other data, to compare or just to save time. -
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BinBase
BinBase is a software for the automatic analysis of Massspec data from
BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs. All code and documentation has been moved to the google code site of this project: https://code.google.com/p/binbase/ And support is provided by the company coding and more, which can be reached under: contact@codingandmore.org -
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pyisocalc
Isotopic pattern calculator in python 2.x
This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib. -
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LibreAquarium
An aquarium management software with a Simulation Model System
... that live in the Aquarium. With all the records, the Simulation Model predicts the algae risk too (low,medium,high) and the algae type(green,cyanotic.) using the Redfield coefficient. Appart from that, the program tries to bring another modest contribution to Open Source Software and the World of Aquariums. SME LibreAquarium helps to daily maintenace of the aquarium with habitants control(fishes,plants, invertebrates), expenses, statistics, alarms, etc. -
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MionChrom
Signal processing for chromatography
MionChrom interprets ASCII data from GC-C-IRMS systems, plots it, identifies peaks and autointegrates the results. The user can manually integrate peaks with different tools. The results is reported in *.XLS, *.TXT and *.PNG. ------------------------------------------------------ MionChrom is soon to be replaced by MionMass which isn't a open sourced project. -
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Cantharella
Pharmacochemical database of natural substances
The information system (IS) “Cantharella: Pharmacochemical database of natural substances” share and sustain pharmacochemical data of all organisms collected for the study of their natural substances, with a controlled access via internet. -
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(We have migrated this project to github [June 1 2015)] http://github.com/msg-byu/enumlib). The source files have been removed from sourceforge. Go to github (link above) for the latest copy. <<<< OLD SUMMARY >>>> A Fortran 95 implementation of an algorithm for generating derivative structures of a parent lattice. The algorithm is discussed in detail in: Gus L. W. Hart and Rodney W. Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 2008) http...
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A GUI program written in Perl and utilizing Tk that is meant to solve equations commonly found in math and science. Current equation set is based upon High School Geometry, Algebra II, Trigonometry, and Chemistry with more to come.
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MolCore is a open source library for chemistry, intended to bridge between the existing RDKit and Open Babel projects. MolCore will serve as the central "core" code between the two projects.
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Databases to aid Metabolomics projects providing storage functionality for raw and preprocessed data, and integration with existing data analysis environments.
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Program for the simulation and fitting variable temperature - variable field MCD spectra. Can specify spin=1/2,1,..5/2 and coupled spin systems.
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Enjekt! is a unique Java/C based fuel injection system for aircooled Volkswagens. Enjekt! uses software models to control fuel injection instead of relying static look up tables.
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Adjusting PKL-Files derived from MS-experiments. The development of the project has been MOVED TO https://github.com/binfalse/adjustpkl
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Mjukvaran för Whiskyföreningens bidrag till eCraft Cup. Hantering av whiskyskåpets inventarie och spiklista mm.
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Algorithms that optimally & efficiently map atomic reactions. See 1) Atomic Reaction Mapping {Crabtree: amazon, b&n} 2) J. of Exp. Algorithmics, Vol 13 {Crabtree, Mehta} 3) J. Chem. Inf. Model., 2010, 50 (9), pp 1751–1756 {Crabtree, Mehta, Kouri}.
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Metmask has moved to github http://github.com/hredestig/metmask Metmask is a tool written in python for managing chemical identifiers for metabolomics experiments. It can incorporate identifiers from local textfiles, several online databases, query PubChem and record all found associations in a local sqlite database.
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Java Data Processing Project aims to manipulate text file containing scientific data such as time/intensity scan or spectrum. Jdpp provide large flexibility to read all possible time duration and date format. It is originally design to treat MS data.
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PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that "simple things should be simple". It should be possible to write one-liners that use this toolkit to do meaningful "molecular munging".
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Swarm framework for chemicals, to neurons, to group models and species models and etc. I will try to keep one version of the code independent of any platforms, but I will also be integrating the code with JADE, JBoss and my software.
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chemfem is a high order finite element method that can solve general partial differential equations and the reacting Navier Stokes equations in particular.
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QSAR is a project that aims to build a GUI that enables people to build quantitative structure activity (or property) relationship models. It will use parts of CDK (cdk.sf.net), JOELib (joelib.sf.net), R (www.r-project.org) and other projects.
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HOT is a package of Matlab and Octave compatible functions that manage thermodynamic data for a wide range of species. Functions calculate almost all the most common thermodynamic quantities of mixtures. Python users may also want to look at PYroMat at https://chmarti1.github.io/PYroMat/index.html
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Goal: to make a lean, mean C++ engine capable of handling complex mathematical computations and to create a separate MFC (native C++) UI. NB: Project has been moved to Google Code: http://code.google.com/p/ultimath/