Search Results for "open-shell" - Page 6
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Showing 138 open source projects for "open-shell"
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A plugin for the Eclipse IDE implementing NumericalChameleon: a powerful numerical convertor, supporting more than 2300 units in 78 categories (physics, radixes, exchange rates, unicode, etc). Fully integrated in the Eclipse IDE (refactoring, copy/paste)
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OpenChem Workbench is an enterprise software suite designed for creating, saving, searching, and exchanging chemical data. It uses existing tools (NIST, Gaussian, CHEMKIN) and its own (easy molecule building, mechanism management, group additivity, etc.)
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A Java program to parse chemical names using IUPAC nomenclature. The output can be either a visualisation of the molecule, or in a form for other programs to use (e.g. CML).
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The JPAT API is a Java API designed to provide developers with tools for calculating the results of protease digestion of proteins and ms/ms fragmentation of peptides. JPAT also contains GUI components for displaying the results. JPAT is a nice way to get
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The RNA Ontology Consortium proposed a translation the RNA backbone angles to 46 clusters ('suites') and hence unique names. This project calculates the suites from RNA 3D structures, and to search on a Java-based index structure of known folds.
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A set of utilities for working with the GAMESS Computational packages. Written in java to maximize cross platform use
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The program fuses 2 sets of molecules. It tries different relative positions of molecules before binding them, so that there is no or minimal intersection in the resulting molecule. The atom to be fused in a molecule is labeled with an R symbol.
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Jpowder, http://www.jpowder.org, is a Java viewer of powder diffraction data, and is a collaborative project between the ISIS Facility of the STFC and the E-Learning and Software Develepment Unit of the Kasem Bundit University.
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this is a small project which provides several mathematical function useful for a chemist or somebody working with mass specs. The goal is to provide several cuda and c based functions which can be easily accessed using java, groovy and python.
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Periodic Table
This application will show you the periodic table and all the details.
This application will show you the periodic table and it also has a huge amount of data for each element in the periodic table. Almost every term for the element is described! -
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Basic life is an application that desires to simulate basic life based on some basic chemistry/physics rules. This environment provides particles that can bond, vibrate, react, etc. in order to create basic cells
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The JAQPOT3 web services are OpenTox API-1.2 compliant web services. JAQPOT3 is a web application that supports model training and data preprocessing algorithms such as MLR, SVM, ANN and more.
