Search Results for "draw chemistry structure"
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Showing 99 open source projects for "draw chemistry structure"
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BigQuery Studio provides a single, unified interface for all data practitioners of various coding skills to simplify analytics workflows from data ingestion and preparation to data exploration and visualization to ML model creation and use. It also allows you to use simple SQL to access Vertex AI foundational models directly inside BigQuery for text processing tasks, such as sentiment analysis, entity extraction, and many more without having to deal with specialized models.
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OpenFermion
The electronic structure package for quantum computers
OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. For more information, see our release paper. Currently, OpenFermion is tested on Mac, Windows, and Linux. We recommend using Mac or Linux because the electronic structure plugins are only... -
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Jmol
An interactive viewer for three-dimensional chemical structures.
... 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. Jmol interfaces well with JSpecView for spectroscopy, JSME for 2D->3D conversion, POV-Ray for images, and CAD programs for 3D printing (VRML export). -
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Molsketch
2D molecule editor
Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats. -
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ShelXle
ShelXle is a Qt GUI for SHELXL
ShelXle combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (Fo) and difference density (Fo-Fc) maps. See J. Appl. Cryst. (2011). 44, 1281–1284. for details. -
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PoDoFo
A PDF parsing, modification and creation library.
The PoDoFo library is a free, portable C++ library. It can parse and modify existing PDF files and create new ones from scratch. It also includes several tools to work with PDF files. It features an unique approach which provides access to PDF documents via an object tree. Therefore, PDFs can be created and or manipulated using a simple tree structure. Development of PoDoFo has been moved to GitHub: https://github.com/podofo/podofo Please raise new issues in the GitHub project. -
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JSmol
JavaScript-Based Molecular Viewer From Jmol
JSmol is the extension of the Java-based molecular visualization applet Jmol (jmol.sourceforge.net) as an HTML5 JavaScript-only web app. It can be used in conjunction with the Java applet to provide an alternative to Java when the platform does not support that (iPhone/iPad) or does not support applets (Android). Used in conjunction with the Jmol JavaScript Object (http://wiki.jmol.org/index.php/Jmol_Javascript_Object), JSmol seamlessly offers alternatives to Java on these non-Applet... -
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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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Weinberg-R2R
Faster creation of aesthetic RNA secondary structure diagrams
R2R is a program to assist in aesthetic drawings of RNA secondary structures. It is primarily aimed at drawing consensus diagrams, but can also draw single RNA molecules. R2R is freely available under the GNU Public License, and runs as a command-line program under UNIX-like systems such as Linux, MacOS Darwin or Cygwin on Windows. R2R was written by Zasha Weinberg. If you use it, please cite this paper: http://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-12-3 -
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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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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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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used... -
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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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DIANNA
software for DFA method
... on the atomic structure, shape and size of nanoparticles. It can be applied also to non-periodic materials or coherently ordered structures. How to use: 1. Unzip the archive. 2. Run the "Dianna_Startup.exe" file. 3. Use "Help" through the menu. Required: • Windows 7 or newer • Microsoft .NET Framework 4: www.microsoft.com/en-US/download/details.aspx?id=17851 (Web Installer, 1 Mb) www.microsoft.com/en-us/download/details.aspx?id=17718 (Standalone Installer, 48 Mb) • Microsoft Visual C+ -
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NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time excited...
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yeninesilzkitap
svg editor: Easily create documents for math, physics, chemistry...
Easily create documents for math, physics, chemistry, biology and other sciences... Book, exam and activity preparation program Easily import application vectors such as geogebra, chart, mathlive, ckeditor, desmos, permaclipart into your document, or import vectors from pdf files into your document, save and rearrange your file. if you want You can use the documents you have prepared on your website or convert them to pdf. Matcik advanced online svg editor. Matematik, fizik, kimya, biyoloji... -
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Object Painter
Paint brush program which you can draw objects, Object Painter
Paint brush program simple effects, Object Painter. Draw objects. The file saving is user-defined. You can improve this program with your knowledge. You can reprogram it and convert the objects or image in to other BMP/PNG and other formats or user-defined format with the help of integrating format structure. https://github.com/satheeshsoft/Object-Painter https://softcleaner.in/open-source System_Requirements: Windows 8/10/11/Server, 32/64. Windows 7 Ultimate 64 SP1-IE11(Latest Service Pack... -
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Toxtree: Toxic Hazard Estimation
Toxicity prediction for chemical compounds
... Metabolism and metabolites prediction -Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC) -Structural Alerts for Functional Group Identification (ISSFUNC) -Structural alerts associated with covalent protein binding and DNA binding. - Ames mutagenicity Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit. -
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Vivid 3D
Vivid is a modern C++ 3D engine using OpenGL4+
Vivid is a modern C++ 3D engine using OpenGL4+. It is written using Visual C++ 2022, and relies on several open source projects to achieve it's goal of making it easy and run to make modern games with it. -
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HostDesigner
General purpose de novo molecular design software
Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library... -
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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VMS Draw
user-friendly access to the latest computational spectroscopy tools
VMS Draw provides general utilities (e.g. normalization, conversion, and other manipulations of several spectra at the same time) and a flexible graphical user interface (GUI) for an easy use by non-specialists which allows a seamless flow of information between experimentally and theoretically oriented researchers. Finally, it permits effective interactions with other electronic structure codes [e.g., nuclear magnetic resonance (NMR), microwave] even if Gaussian 16 offers the widest set... -
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geostd is an open-source set of restraints for molecules involved in macromolecular structure refinement. The restraints reduce the number of variables making the solution of protein structures a more tractable process.
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CAMPARI
Software for molecular simulations and trajectory analysis
We are proud to introduce version 4 of CAMPARI. Maintaining the philosophy introduced with V3 to speed up (almost) everything with the help of OpenMP (threads parallelism), we have added a number of new algorithms from the recent literature, most notably an entire module dealing with small molecules of arbitrary chemistry for applications in computational docking and drug design. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm...