Search Results for "molecular"
Sort By:
Showing 115 open source projects for "molecular"
View related business solutions-
Go from Code to Production URL in SecondsSkip the Kubernetes configs. Cloud Run handles HTTPS, scaling, and infrastructure automatically. Two million requests free per month.
-
Custom VMs From 1 to 96 vCPUs With 99.95% UptimeLive migration and automatic failover keep workloads online through maintenance. One free e2-micro VM every month.
-
1
Molly.jl
Molecular simulation in Julia
Much of science can be explained by the movement and interaction of molecules. Molecular dynamics (MD) is a computational technique used to explore these phenomena, from noble gases to biological macromolecules. Molly.jl is a pure Julia package for MD, and for the simulation of physical systems more broadly. The package is described in a talk at Enzyme Conference 2023 and an earlier talk at the JuliaMolSim minisymposium at JuliaCon 2022. -
2
MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia. -
3
CGAL
The Computational Geometry Algorithms Library
CGAL or the Computational Geometry Algorithms Library is a C++ library that gives you easy access to a myriad of efficient and reliable geometric algorithms. These algorithms are useful in a wide range of applications, including computer aided design, robotics, molecular biology, medical imaging, geographic information systems and more. CGAL features a great range of data structures and algorithms, including Voronoi diagrams, cell complexes and polyhedra, triangulations, arrangements of curves, surface and volume mesh generation, spatial searching, alpha shapes, geometry processing, and many more. ... -
4
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. -
Paessler: Easy to Use With Enterprise Power. Free TrialYou shouldn't have to choose between a monitoring tool that's easy to use and one that's powerful enough for a complex environment. PRTG's low-code interface lets any admin build dashboards, set alerts and monitor devices without scripting, while custom sensors and full API access are there when your team needs deeper control. One platform, no compromise. Download a free 30-day trial now.
-
5
luscus
molecular editor and viewer
Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus can also visualize dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to point out a geometrical feature or a physical quantity. -
6
The SourceForge OpenRasMol project is an adjunct to the RasMol and OpenrasMol project at http://rasmol.org. It is hoped that the SourceForge OpenRasMol project will provide a convenient focal point for active collaborative contributions.
-
7
relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data. -
8
Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"
-
9
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.
-
Fully Managed MySQL, PostgreSQL, and SQL ServerCloud SQL handles your database ops end to end, so you can focus on your app.
-
10
Charmol
Program for molecular graphics
...Charmol allows for fine tuning of the final molecular design. -
11
atomes
Analysis, visualization, edition of 3D atomic scale models
...atomes is a toolbox developed to analyze, to visualize and to create/edit 3D atomic scale models. atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg. -
12
Missy
.ixo, .eds, .rdml, .zpcr, .pcrd Real Time PCR data reader
Real Time PCR data raw data reader The files are processed experiments used for data audit, forensic, ISO standards requirements and molecular biology Real Time PCR data processing education. For Star Trek fans, MISSY features an interface inspired by LCARS (Library Computer Access/Retrieval System), with lavender rails, orange controls and audio embedded directly in the HTML as Base64 data, allowing sound effects to play offline without separate audio files or external. ... -
13
Eleana
Program for the analysis of spectroscopic data, in particular EPR(ESR)
Eleana is a program for manipulating, modifying and analyzing various spectroscopic data, in particular electron paramagnetic resonance spectra. It allows you to import data from Bruker spectrometers such as Elexsys or EMX and data from any ASCII file or imported from the clipboard. The program is under constant development, but already has many functions implemented for spectral analysis. Some of the basic functions include: baseline corrections, filtering, spectral clipping, integration /... -
14
Jmol
An interactive viewer for three-dimensional chemical structures.
Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). 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. ... -
15
DataPrep
Python-based data preprocessing tool
DataPrep v0.2 is a Tkinter-based GUI application/tool designed to assist users in data preprocessing, multicollinearity removal, and feature selection for a wide range of applications in Cheminformatics, Bioinformatics, Data Analysis, Feature Selection, Molecular Modeling, Machine Learning, and Quantitative-structure-property relationship (QSPR) studies. It includes functionality to load, process, and save datasets with support for different preprocessing & multicollinearity removal strategies with customizable parameter setting options. -
16
SBEVSL is a collaborative project between Dowling and RIT on the development of a Structural Biology Extensible Visualization Scripting Language, so that users can move freely among various molecular graphics tools, such as rasmol, pymol, raster3d, etc.
-
17
Jupyter Dock
Perform molecular docking protocols interactively
...When available, some alternatives are mentioned in the protocol. Jupyter Dock's initial goal was to provide a set of pythonic protocols for molecular docking. Nonetheless, there is a dearth of docking tools in Python for all of the steps and protocols (i.e. pocket search for blind docking). Furthermore, the majority of well-known and widely used molecular docking software have been developed as stand-alone executables or as components of software suites. -
18
MSGraph is a program designed for the interactive, fast, qualitative analysis of mass spectrometric (MS) data. It is a tool to provide fast and simple access to all the information contained in an LC/MS analysis run.
-
19
coDDMaker
distributions and co-distribution 2D signal analysis
coDDMaker is a MATLAB® App Designer's software program for the guided analysis of the distributions and co-distribution of marker pairs in 2D image. -
20
DDMaker
Local Distribution Density Map Maker
DDMaker perform local density analysis and generates pseudocolor maps of the spatial distribution of imaged cellular structures in 2D images, starting from either RGB color, grey level or binary images. DDMaker local density analysis permit to selectively denoise the signal, visualize and quantify its distribution and threshold the image basing on local density. -
21
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.
-
22
LMAPper - The SPM and Mol Viewer
Where SPM images and molecular models meet
This application lets STM or AFM images AND molecular models to be overlaid. It is useful to understand how your molecules fit to what you observed and can help interpret your data. What makes this application more useful than paint programs (powerpoint or inkscape) is the fact that the size of the images and of the molecule is fixed, so that you know that you are working in real space. -
23
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.
-
24
PyMOL Molecular Graphics System
PyMOL is an OpenGL based molecular visualization system
The Open-Source PyMOL repository has been moved to github: https://github.com/schrodinger/pymol-open-source We still use the pymol-users mailing list here on sourceforge. Please subscribe for community support: https://pymol.org/maillist (Note: SourceForge email newsletter and special offers are optional and can be unchecked) The PyMOL community wiki has its own home: https://pymolwiki.org/ -
25
cdview
"cdview" is a visualization soft for molecular simulation
"cdview" can visualize coordinates of particles, such as atoms and molecules in molecular simulation.
