Search Results for "gnu/linux" - Page 19
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Showing 580 open source projects for "gnu/linux"
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Noemol is a graphical program for calculation of multi-spin nuclear Overhauser effects (nOes) in nuclear magnetic resonance (NMR) spectroscopy, it is a valuable tool for scientists involved in structural biology and chemistry.
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An analytical generalized Born model to calculate electrostatic solvation energy that accurately reproduces the linearized Poisson-Boltzmann equation. More about this method is explained in J. Phys. Chem. B, 111, 3055-3061 (2007).
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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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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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Chemical Calculator that can calculate various aspects of compounds. The programs main features are: * Get information about an element * Calculate the amount of moles of an element * Calculate the Empirical and Molecular formulas of a compound
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Numerical Resolution of the Inverse Problem for Chromatography using Evolutionary Algorithms and Adaptive Multiresolution. The goal is to identify the multicomponent equilibrium isotherm from experimental chromatograms.
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Mdxvu is a C code program for Linux, Un*x and Win32/Cygwin. It analyses molecular structures and molecular dynamics (MD) trajectories from the AMBER, GROMACS, TINKER and DISCOVER (TM) programs. Simple graphics are provided by using the X11/XLIB library.
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Open-source Cube Files Manipulator Program (OpenCubMan)is a tool for computational chemists interested in performing operations on files with volumetric data representing wavefunctions or electron densities (often called cube files).
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PepArML: An unsupervised, model-free, combining peptide identification arbiter for tandem mass spectra via machine learning.
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The software "SPCView" is used for XRF qualitative analysis of various substances with "SPECTROSCAN MAKC" spectrometers.
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The CheckCML project is a collection of modules for the production and checking of chemical experimental data represented as CML. The core CheckCML library provides classes for the checking process; tools such as OscarData allow for the production of CML
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PIMC++ is a code designed to perform fully-correlated simulations of quantum systems in continuous space at finite temperature using Path Integral Monte Carlo. It is designed in a modular way to facilitate easy addition of new algorithms.
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An open source, free DIY biotech/biohacking bootstrapping kit. Genetic engineering/therapy, BioBricks, synthetic biology - schematics, tutorials, etc.
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SonicData is a data collection and analysis program used in connection with a sound card voltage-to-frequency interface. Its intended use is for laboratory instrumentation.
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This project going to develop a thermodinamical server for chemical simulation, equip design, scientific module for other aplication or chemical education. Also the thermo server is developed to complete the project of chemical simulation Sim42.Spanish
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Janocchio is an application or applet for viewing 3D molecular structures and calculating NMR couplings and NOEs
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GVIB is a user friendly package for vibrational analysis. Given a molecular geometry, it will calculate vibrational frequencies and intensities using anharmonic internuclear potential.
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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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The program NAcMoS (Nucleic Acid Modeling System) is a software package that leads to a natural classification of RNAs represented as weighted graphs.
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Tools to build molecular-docking activity prediction models by PLS regression with iterative training and pose-selection. Descriptors include (i) docking score(s), (ii) pharmacophore features, (iii) multi-feature descriptors learned by decision trees.
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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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JTabler is for the simple table manager to utilize other programs, including many internet utilities, statistics tools, especially adapted for chemistry data such as SDF and MOL
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This project is A Mitochondrial OxydoReduction Simulation System. It consists of two linked projects: a program for displaying and analysing large biomolecular systems (Floral) and a multi-agent simulator for biomolecular oxydoreduction systems (AMORSS).
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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.
