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Showing 20 open source projects for "7zip"
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MCE - Marching Cube ELD
Crystallographic software for displaying voxel maps - electron density
...The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well. Download the installation file (default download) or find in "Files" the zip-file with instant copy of the program which does not require the installation. -
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luscus
molecular editor and viewer
...The program is developed as a graphical interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z -
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Hydrogen Bond Analysis Tool (HBAT)
HBAT 2 is migrated from PERL to Python.
...Latest Documentation: https://hbat.abhishek-tiwari.com/ Web Server Version: http://hbat-web.abhishek-tiwari.com Latest Github Release: http://github.com/abhishektiwari/hbat Citation: Tiwari, A., & Panigrahi, S. K. (2007). HBAT: A Complete Package for Analysing Strong and Weak Hydrogen Bonds in Macromolecular Crystal Structures. In Silico Biology, 7(6). https://doi.org/10.3233/ISI-2007-00337 -
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DIANNA
software for DFA method
...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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qmol
A simple molecular weight calculator
...For Windows binary and source code see the files section: https://sourceforge.net/projects/qmol/files/ Binary packages (rpm/deb) for openSUSE Leap 15.2-42.2, xUbuntu 20.10-19.10, 17.04, Fedora 33, CentOS 8, Scientific Linux 7, and Debian 10.0-8.0 can be found at: http://download.opensuse.org/repositories/home:/lineinthesand/ -
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OpenGrowth
OpenGrowth is a program which constructs de novo ligands for proteins.
...The details can be found in the original publication "OpenGrowth: an automated and rational algorithm for finding new protein ligands" (J. Med. Chem., http://dx.doi.org/10.1021/acs.jmedchem.5b00886). To use OpenGrowth, you will need OpenGrowth_1.0.zip and Resources_1.0.2.zip that can be found by clicking on the Files menu in the horizontal bar at the top (https://sourceforge.net/projects/opengrowth/files). OpenGrowthGUI, FOG2.0, and the 3Mer-Screen stand-alone can be found in OpenGrowth_1.0.zip. To prepare new fragments you need BuildingFragments_1.0.1.zip and the scripts for MD simulations are in MD-Scripts_1.0.1.zip. ... -
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nmr-nessy
NMR relaxation dispersion spectroscopy analysis software
NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY automatically calculates effective transverse relaxation rate (R2eff) and performs model selection between different relaxation dispersion models. -
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CS Miner
A tool for Navigating in Chemical Space
CS-Miner stands for Chemical Space Miner and is a software tool for navigating in chemical space of compound databases. It helps for deriving appropriate classification models and performing virtual screening. Download it via: http://csminer.com/csm/?p=7 A quick tutorial is available through: http://csminer.com/csm/?p=8 -
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RASPnmr
Protein NMR backbone resonance assignment
...RASP is described here: MacRaild and Norton (2014) RASP: Rapid and robust backbone chemical shift assignments from protein structure. J Biomol NMR doi:10.1007/s10858-014-9813-7 -
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Starch CLD fit
Least-squares fit of amylopectin chain-length distribution
...The amylopectin CLD biosynthesis model used by this program is explained in the article “A Parameterized Model of Amylopectin Synthesis provides key insights into the Synthesis of Granular Starch”, by Alex Chi Wu, Matthew K. Morell and Robert G. Gilbert. The downloadable .zip file contain the main code readily usable after compiling. An instruction manual is also provided. This is an open source program. -
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STT simulador para trocadores tubulares
STT - Simulador para trocadores tubulares utilizando o método Kern
...O software utiliza o método Kern para cálculo de trocadores de calor, possui base de dados atualizável para as propriedades dos fluidos e dimensões dos tubos, facilitando o uso e minimizando a entrada de dados. O STT trabalha no sistema de unidades internacional e no sistema inglês e possui interface para sistema operacional Windows (XP, 7, Vista) -
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EXTREMA is an interactive program with publication quality graphics and mathematical analysis capabilities. EXTREMA can be GUI and/or command driven. The command language includes conditional branching, looping and subroutine calling constructs.
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Project is closed, since useful alternatives exist. See http://toeholds.wordpress.com/2010/03/23/writing-chemistry-with-latex-33/ for an example. With write18 and openbabel, you probably can do whatever you want.
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pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python. (This project was not developed for a long time: It will be soon moved in a new project currently developed)
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SpOK - The Spectrum Organisation Kit, a program for the organisation and visualisation of spectral data written in Java. Sorry - this project is not being continued. All functionality was integrated into the Bioclipse project...
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GenChemLab is an OpenGL-based application intended to simulate several common general chemistry laboratory exercises.
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gorbital is a atomic orbital viewer written using gtkmm (gtk--). gorbital displays a 3d interactive view of a electron orbitals. It is meant to be an open source viewer much like Orbital Viewer by David Manthey (http://www.orbitals.com/orb/).
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Attn: the latest version of PeptideProphet must be obtained as part of the Trans-Proteomic Pipeline package at http://sourceforge.net/projects/sashimi/.
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