Search Results for "chemistry"
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Showing 27 open source projects for "chemistry"
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The full-stack observability platform that protects your dataLayer, tags and conversion dataCode-Cube.io detects issues instantly, alerts you in real time and helps you resolve them fast. No manual QA. No unreliable data. Just data you can trust and act on.
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Securden Privileged Account ManagerDiscover and manage administrator, service, and web app passwords, keys, and identities. Automate management with approval workflows. Centrally control, audit, monitor, and record all access to critical IT assets.
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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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Software developed for the analysis of Neutron Reflectivity data.
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Quantities provides an interface to the use of numbers which are associated with a dimension and a unit (physical quantities) in computer calculations (quantity calculus) just like C++ built-in types.
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Inventory and Order Management Software for Multichannel SellersWe are the most powerful inventory and order management platform for Amazon, Walmart, and multichannel product sellers. Centralize orders, product information, and fulfillment operations to run more efficiently, sell more products, and stay compliant with marketplace requirements so you can grow profitably.
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Battery Life Saver
Battery Life Saver can extend the life span of laptop batteries.
...It automatically detects, charging and battery status. For more advanced options, contact the author. Designed by, M Kanagasabapathy Asst. Professor, Department of Chemistry Rajus’ College, Madurai Kamaraj University Rajapalayam (Tamil Nadu) India 626117 Project Home Page: https://www.enote.page/2022/01/Battery-Life-Saver.html Home page: https://www.enote.page -
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Pythonidae
Curated decibans of scientific programming resources in Python
...The repository organizes tools and libraries into domain-specific categories, including mathematics, statistics, machine learning, artificial intelligence, biology, chemistry, physics, earth sciences, and supercomputing. It also covers practical areas such as build automation, databases, APIs, computer graphics, and utilities, offering a structured reference for both academic and applied work. While the primary focus is on Python, some entries also highlight resources implemented in other languages like Julia, R, Go, and Java. ... -
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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SMSD
SMSD is a Java based software library for calculating MCS.
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure). -
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chemfiles
Modern library for chemistry file reading and writing
Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all the supported formats; - simple: the interface is easy to use and extensively documented. ... -
SoftCo: Enterprise Invoice and P2P Automation SoftwareSoftCo Accounts Payable Automation processes all PO and non-PO supplier invoices electronically from capture and matching through to invoice approval and query management. SoftCoAP delivers unparalleled touchless automation by embedding AI across matching, coding, routing, and exception handling to minimize the number of supplier invoices requiring manual intervention. The result is 89% processing savings, supported by a context-aware AI Assistant that helps users understand exceptions, answer questions, and take the right action faster.
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An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).
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tGlue
Glue Libraries for Users as an Environment
A platform-independent environment to glue developed libraries (such as different quantum-chemistry libraries) together for research, education and further development. Git repository: https://gitlab.com/groups/tglue -
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MassWiz
Proteomics MS/MS database search engine
Open Source MS/MS algorithm with integrated target-decoy based FDR. Reference- http://pubs.acs.org/doi/abs/10.1021/pr200031z , Check out the wiki site for help and support - https://sourceforge.net/apps/mediawiki/masswiz/index.php?title=Main_Page -
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This is a general open source Quantum Mechanics/Molecular Mechanics project with academic origin. Its intention is to produce free software tools to study molecular systems through QM/MM, in open collaboration.
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BinBase
BinBase is a software for the automatic analysis of Massspec data from
BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs. All code and documentation has been moved to the google code site of this project: https://code.google.com/p/binbase/ And support is provided by the company coding and more, which can be reached under: contact@codingandmore.org -
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TCE
The Tensor Contraction Engine
A domain-specific compiler that facilitates the generation of high-performance parallel programs for a class of scientific computations encountered in chemistry and physics. -
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Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
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Fast search using a standard SQL on Oracle or PostgreSQL database. The package includes the database creator, loader and web application. It supports SMILES and SMARTS substructure searches, similarity search, stereochemistry.
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ORE-CHEM is an open source implementation of software for managing online chemical repositories and services using the Object Reuse and Exchange specification. For more information on ORE, see http://www.openarchives.org/ore/.
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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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A univariate and multivariate analysis UI. This project is no longer under development. Please use as you wish.
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JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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yagdt (Yet Another Graph Drawing Tool) is a plugin-based graph drawing application & distributed graph storage engine.
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GLARE is a library and a software for product based optimization of reagent lists in the context of a chemical combinatorial library design. Large virtual combinatorial libraries containing 10^12 products have been optimized within a second.
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MS Excel, OOo Calc, Matlab steam and water properties based on IAPWS IF-97 Standard. Provide accurate steam and water properties such as enthalpy from 0-100 bar and 0-2000°C. The perfect tool both for replacing paper tables and for advanced calculations
