Search Results for "chemistry"
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253 projects for "chemistry" with 1 filter applied:
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The only CRM built for B2CKlaviyo unifies your customer profiles by capturing every event, and then lets you orchestrate your email marketing, SMS marketing, push notifications, WhatsApp, and RCS campaigns in one place. Klaviyo AI helps you build audiences, write copy, and optimize — so you can always send the right message at the right time, automatically. With real-time attribution and insights, you'll be able to make smarter, faster decisions that drive ROI.
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Runn is a modern resource and capacity planning platform that gets remote teams on the same page.Runn has a modern and easy-to-use interface that provides your team with a shared view of all the people and projects in your organization. Plan new work alongside existing projects and instantly see how changes to your plans and resourcing affect your company’s bottom line. Runn is intuitive to use and lets you quickly schedule work using simple drag and drop functionality. Runn also allows you to collaborate with your co-workers in real-time, seeing updates live without having to refresh your browser. Runn combines resource and capacity planning with integrated actual tracking and powerful forecasting to deliver meaningful insights and a full picture of your organization.
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The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. ... -
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XDrawChem
XDrawChem is an application for chemistry drawing and analysis.
XDrawChem is an application for drawing and analyzing chemical structures and reactions. Please visit the website for full details. Download source and binary releases here, and clone the source from GitHub at the external link above. -
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Stand-alone application and Python tools for interactive and/or batch processing analysis of X-Ray Fluorescence Spectra. Graphical user interface (GUI) and batch processing capabilities provided.
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Find out just how much your login box can do for your customer | Auth0From improving customer experience through seamless sign-on to making MFA as easy as a click of a button – your login box must find the right balance between user convenience, privacy and security.
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Avogadro
An intuitive molecular editor and visualization tool
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. -
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nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a...
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OSRA is a utility designed to convert graphical representations of chemical structures and reactions, as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES or SD file format- a computer recognizable molecular structure You can find links to the binary executables here: https://sourceforge.net/p/osra/wiki/Download/
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OpenFOAM
The Open Source CFD Toolbox
OpenFOAM - The Open Source CFD Toolbox. OpenFOAM is a generic, programmable software tool for Computational Fluid Dynamics (CFD). For more information, see: - Main Website: https://openfoam.org - C++ Source Documentation: https://cpp.openfoam.org - Issue (Bug) Tracking: https://bugs.openfoam.org - User Guide: https://cfd.direct/openfoam/user-guide -
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Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.
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The CI/CD Platform built for Mobile DevOpsSave time, money, and developer frustration with fast, flexible, and scalable mobile CI/CD that just works. Whether you swear by native or would rather go cross-platform, we have you covered. From Swift to Objective-C, Java to Kotlin, as well as Xamarin, Cordova, Ionic, React Native, and Flutter: Whatever you choose, we will automatically configure your initial workflows and have you building in minutes.
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
...Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry. WavePacket is suitable for teaching quantum mechanics as well as for research projects in physics and chemistry. The present C++ version is an object-oriented rewrite of the existing Matlab version aiming to be more flexible. In particular, the goals are easy handling of open and closed systems and support for unusual setups. -
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MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients in...
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Jmol
An interactive viewer for three-dimensional chemical structures.
...Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other quantum chemistry programs. Files can be transferred directly from several databases, including RCSB, EDS, NCI, PubChem, and MaterialsProject. Multiple files can be loaded and compared. A rich scripting language and a well-developed web API allow easy customization of the user interface. Features include interactive animation and linear morphing. ... -
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Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.
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EChem++ is a software system based on an object oriented approach to electrochemical experimentation, simulation, and data analysis. Currently, development emphasis lies on the modelling and simulation as well as the analysis modules.
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SciEx
C++ code for object-oriented formulation of scientific experiments
Scientific experiments are formulated as objects in C++ code. The project provides header files and libraries. Particular emphasis is put on electrochemical experiments. -
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The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to the open mzML/mzXML formats.
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AMBIT:Chemical Structure DB&Web Service
Chemical structures database & machine learning with web services API
AMBIT offers a cheminformatics data management for chemical substances, structures and nanomaterials. Flexible structure, similarity and study queries storage, descriptor calculation and predictive models building via REST web services.User interface for creating read across assessment and generating reports, aligned with regulatory and industrial requirements. Command line applications also available. Integration with third party tools and databases. -
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mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.
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Periodic Table Of Elements 4 Mathematica
generates nice period table from given data
PTE-1.5 is for Mathematica 11.1 (not mm14 - needs ver change fixing) PTE-1.4 and prev for Mathematica 4.0 linux PTE generates periodic tables from variable data (the data and layout can be changed for a particular subject). Includes Pauli Exclusion makers and some data. Charts can be browsed with an iPhone nicely (may need .jpg, .gif nicer). It's printable at a small size. Layout change un-restricted but is non-interactive. which is good and bad: it does the job. CreateModule... -
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WavePacket (Matlab/Octave)
Dynamics of quantum systems, controlled by external fields
...Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. Allowing for visualization of dynamics 'on the fly', WavePacket is easy to use . First established in 2004, the present Matlab version is in a stable, mature state. Further development mainly by Burkhard Schmidt at WIAS and FU Berlin. See also our articles at https://doi.org/10.1016/j.cpc.2016.12.007 https://doi.org/10.1016/j.cpc.2018.02.022 https://doi.org/10.1002/JCC.26045 -
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Raman Data Search and Storage
A Raman spectra library with search and storage function.
Raman Data Search and Storage (RDSS) software was developed as an analytical tool for a fast and accurate identification of unknown minerals by comparison of their spectra with the indexed library of data. A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to... -
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Motofit co-refines Neutron and X-ray reflectometry data, using the Abeles matrix / Parratt recursion and least squares fitting (Genetic algorithm or Levenberg Marquardt). It works in the IGOR Pro environment (TM Wavemetrics).
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ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.
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Scaffold Hunter is a JAVA-based software tool for the analysis of structure-related biochemical data. It enables generation of and navigation in a scaffold tree hierarchy annotated with various data.
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Aestel
Applications for data management
"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data...
