Search Results for "chemical structural formula"
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Showing 24 open source projects for "chemical structural formula"
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Xournal++
A handwriting notetaking software with PDF annotation support
... by using page previews. Add images and create various shapes, from circles to splines to axis. Snap objects to rectangular grid or degrees of rotation. Create anything from differential equations to electrical circuits or the structural formula of molecules using our built-in LaTeX editor. Customize your toolbar to create a new layout, tailor-made for you. -
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FEATool Multiphysics - FEA Toolbox
FEATool Multiphysics is an easy to use FEA and CFD Simulation Toolbox
... as an easy-to-use GUI for OpenFOAM (https://www.featool.com/Easy-to-Use-OpenFOAM-GUI). With built-in CAD and pre-processing, automatic mesh generation, solvers, and postprocessing, FEATool enables large scale dynamical models and physics simulations to be set up and solved easily and quickly directly in the integrated MATLAB GUI. Multiphysics and multi-simulation also allows for fully coupled fluid flow, heat transfer, chemical transport, electromagnetics, and fluid-structure interaction simulation. -
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Toxtree: Toxic Hazard Estimation
Toxicity prediction for chemical compounds
A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation and Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Skin sensitisation reactivity domain -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug... -
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'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.
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Toxmatch
Exploring chemical similarity
Toxmatch is a flexible and user-friendly open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories and read-across. The core functionalities include the ability to compare datasets based on various structural and descriptor-based similarity indices as well as the means to calculate pair wise similarity between compounds or aggregated similarity of a compound to a set. -
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Indeterminate Beam Analysis Program
Calculates SF, BM, Slope and Deflection.
IBAP is a structural beam analysis software that can be used by Civil, Mechanical and Structural Engineers, Beam designers and Engineering students for both professional and academic purposes. -
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Chem Formula Generator
This program generates the chemical formula from the given name.
This program is written in CSharp by B.J Erasmus. It generates the chemical formula from the chemical name that is inputted. Example. Copper(II) Sulfate => CuSO4. -
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QUDeX-MS
Hydrogen/deuterium exchange estimation for isotopic fine structure MS
Hydrogen-deuterium exchange coupled to mass spectrometry permits analysis of structural dynamics, stability, and molecular interactions of proteins. Resolving isotopic fine structure during mass spectrometry has been recently demonstrated to allow direct detection and quantification of deuterium incorporation distinct from peaks corresponding to non-deuterium incorporated natural abundance heavy isotopomers. Here, we present a graphical tool that allows for a rapid and automated estimation... -
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Chemical Reaction
Balance chemical reaction and compute material balance
This Python program is used to balance a chemical reaction and to compute the material balance. Furthermore, it's able to check molecules and to write the condensed strutural formula from the name of an organic molecule. (Those both functionalities are still limited.) -
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach... -
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LiS Chemical Informatics
Gerald Lushington's chemical informatics development
.... Additional tools will be deposited here as time permits. About the developer: Gerald Lushington is a computational scientist with primary interests in chemical informatics, structural biology, drug discovery and molecular modeling. He performs fee-for-service consulting in these areas, as well as data mining and technical writing. -
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ParaSim
Parallelized calculation of molecular similarities
... queried datasets as persistant objects in memory for short response times. ParaSim calculates chemical similarities based on binary structural fingerprints. It does not compute fingerprints by itself but relies on third party software to do so. Basically, all types of structural fingerprints which can be stored in an array of bits (a bitset) can be used by ParaSim. See the Wiki (https://sourceforge.net/p/parasim/wiki/Documentation/) for detailed documentation. FEEDBACK HIGHLY APPRECIATED! -
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Chemical Mass Calculator
Calculates chemical compounds molar masses
Small and fast software that calculates the molar mass of a chemical formula. Can redirect user to the wiki page of the compund or to the NCBI chemical database. Multilanguage. -
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A Library for Chemical Formula Parsing. Syntax only, no semantics. No external library dependencies, namespace std:: only. Uses UnitTest++ during development to ensure consistent behaviour.
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Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...
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Graphical editor using HTML5 canvas for input of chemical structures, molecule interactions, as well as protein sequence and 3D structural motifs. Facilitates searches in chemo-informatics, bioinformatics and structural biology .
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iso2l (ˈaisəutuːl, spoken isotool) is a software to calculate the isotopic distribution of a chemical formula or a amino acid chain. The development has been MOVED TO https://github.com/binfalse/iso2l
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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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CellNet3D is an application for visualising chemical formula in 3D on Linux platform through PDBlib and X11.
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ICED (Inline Chemical Equations Drawer) is the implementation of the web based chemical markup language, which can be used as a part of HTML layout. Its purpose is the visualization of chemical structural formulas, equations and other chemical info.
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This application transcribes basic codons and tells you the amino acid it codes for, the tRNA anti-Codon, and give you a 3D structural model of the amino acid and 2D picture of its chemical structure. Analysis reports can then be printed by the user.
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The ISOTOPIC PATTERN CALCULATOR is a small linux tool for mass spectrometry. It calculates the isotopic distribution for a given chemical formula or peptide sequence. GIPS is a GUI Version of the Isotopic Pattern Calculator.
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Console program solves for masses of ingredient chemicals given a chemical formula, solves for ingredient masses given the mass of one ingredient and the chemical formula, solves for the chemical formula given the masses of all ingredients.
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