Search Results for "molecules" - Page 5
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Showing 122 open source projects for "molecules"
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TARIS (Tree Analysis and Representation of Isopotential Surfaces) is a software package designed for molecular similarity purposes in the field of Computational Chemistry. Users are allowed to compare molecules through their MEP loading .cube files.
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QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
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ChemCpp is a C++ toolbox for chemoinformatics focusing on the computation of kernel functions between chemical compounds. Together with Support Vector Machines, these kernel functions find natural applications for virtual screening of molecules.
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MIPSim is a program written in F77 that interfaces existing propietary and open code (GAMESS, GRID, GOLPE) to evaluate and analyze the molecular interaction potential similarity between two or more molecules. Bioinformatics, 16, 568-569, 2000.
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Calmerry is beneficial for businesses of all sizes, particularly those in high-stress industries, organizations with remote teams, and HR departments seeking to improve employee well-being and productivity
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Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.
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RasTop is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules based on the popular Rasmol software. The program is aimed at the rapid visualization and analysis of molecules.
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ConGENER package is a set of combinatorial-computational tools to study families of halogen substituted molecules, so called congeners.
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EasyChem is designed to draw chemical molecules in an intuitive way, with a very high quality (designed for book-publishing). Exporting is done to various formats (PostScript, Fig, LaTeX, etc.) to help you integrate your drawing in any software you use.
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Tautomer generator is a program that generates a set of molecules (tautomers) from a molecular core and number of hydrogen atoms.
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Google Cloud’s AI-powered APIs help you translate documents, websites, apps, audio files, videos, and more at scale with best-in-class quality and enterprise-grade control and security.
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Moléculas is a strategy game based on WAtomic wish is based on KAtomic. Moléculas add spanish translation, web pages with info of the molecules and 3D animations of the molecules.
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This SimCell.net project is an independent port of the SimCell java app. The goal for this effort is to model molecular self assembly (cell membranes and other structures that not classified as molecules).
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A package of programs for performing extended Hueckel calculations on molecules and solids and visualizing the results. Visualization functionality for some quantum packages (ADF and LMTO) is also provided.
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Nanodesigner is a software platform for research on molecular nanotechnology. It has a plug-in architecture and will include tools for molecular visualization & modelling, design of complex new molecules, molecular dynamics,...
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free2bind a suite of general purpose bioinformatics tools for computing the minimum free energy (the most stable) binding between two separate RNA molecules.
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This is an extension to the standard 2D HF package (A Numerical Hartree-Fock Program for Diatomic Molecules by Jacek Kobus, Leif Laaksonen and Dage Sundholm) that adds some extra functionality.
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C# port of Jmol (http://jmol.sourceforge.net) for Microsoft .NET. Software-only 3D renderer for small to medium-size molecules.
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Qumax is an object-oriented Quantum Monte Carlo Program. It allows to perform calculations on atoms, molecules, solids, and provides different techniques to carry out calculations like Variational, Diffusion, Reptation, Stochastic Reconfiguration.
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PFMD performs a Molecular Dynamics simulation of some polarizable fluids at the liquid state by means of a dissociable potential. Supported molecules are H2O (water) and MX3, where M is a metal among Al, Fe, or Ga and X is a halogen among Cl, Br, or I.
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Protorium is an artificial life simulator, where cells interact with each other. The aim is to find the simplest cell model that could lead to complexe life forms. (the cell model includes molecules, enzymes, RNA, DNA)
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Trelis is a graphical Monte Carlo simulation tool for modeling the time evolution of chemical reaction systems involving small numbers of reactant molecules, such as occur in subcellular biological processes like genetic regulatory networks.
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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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This software screens a given peak list against web based NMR databases (nmrshiftdb, HMDB...) and return possible molecules. It also take a given molecule to return expected peaks list.