Search Results for "pdb file"
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Showing 48 open source projects for "pdb file"
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Avogadro 2
Avogadro libraries provide 3D rendering, visualization, and analysis
AvogadroLibs is the core C++ library behind Avogadro 2, an open-source molecular editor and visualization platform used in chemistry, materials science, and education. It provides the essential tools for constructing, analyzing, and visualizing molecular structures in 2D and 3D. Designed for extensibility, AvogadroLibs supports plugins for quantum chemistry computations, molecular mechanics, and surface rendering. It interfaces with multiple chemistry formats and data sources, making it a... -
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iCn3D
Web-based protein structure viewer and analysis tool
...The complete package of iCn3D including Three.js and jQuery is in the directory "dist" after you get the source code with the "Code" button. View a 3D structure in iCn3D, input a PDB ID, and click "Load". You can also click the "File" menu to "Open File" or input other IDs. You can open a browser in your Virtual Reality (VR) headset and view a 3D structure in iCn3D. Then click the button "Enter VR" at the bottom center of your browser to enter the VR view. You can select residues with the trigger button. -
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DBConvert is a cross converter for HanDBase-, List-, JFile-, MobileDB-, PilotDB-, MariaDB-, MySQL-, PostgreSQL-, SQLite-, MS-Access-, SQL Server-, Firebird- , DBase- and Foxpro- databases, as well as MS-Excel and Calc spreadsheets, CSV- , JSON-, vCard-, hCard-, jCard-, xCard-, YAML- and XML files. Source files: https://github.com/TvBreukelen/fnpdbservices
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MUI Extended
A bunch of unofficial icons based on Google's Material Design Icons.
A bunch of unofficial icons based on Google's Material Design Icons. This is not affiliated with, or made by Google. -
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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us -... -
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Jmol
An interactive viewer for three-dimensional chemical structures.
...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. Files can be transferred directly from several databases, including RCSB, EDS, NCI, PubChem, and MaterialsProject. Multiple files can be loaded and compared. ... -
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Hydrogen Bond Analysis Tool (HBAT)
HBAT 2 is migrated from PERL to Python.
HBAT(Hydrogen Bond Analysis Tool) is a tool to automate the analysis of hydrogen bonds present in a PDB Structure file. 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. ... -
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GromacsProSuite
Graphical User Interface for Gromacs
This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure... -
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Cecil
Cecil is a library to inspect, modify and create .NET programs
Cecil is a library to inspect, modify and create .NET programs and libraries. Mono.Cecil is a library to generate and inspect programs and libraries in the ECMA CIL form. Analyze .NET binaries using a simple and powerful object model, without having to load assemblies to use Reflection. Modify .NET binaries, add new metadata structures and alter the IL code. Cecil has been around since 2004 and is widely used in the .NET community. If you're using Cecil, or depend on a framework, project, or... -
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RedtDec
RetDec is a retargetable machine-code decompiler based on LLVM
The decompiler is not limited to any particular target architecture, operating system, or executable file format. ELF, PE, Mach-O, COFF, AR (archive), Intel HEX, and raw machine code supported. 32-bit: Intel x86, ARM, MIPS, PIC32, and PowerPC 64-bit: x86-64 supported. Demangling of symbols from C++ binaries (GCC, MSVC, Borland). Reconstruction of functions, types, and high-level constructs. Output in two high-level languages: C and a Python-like language. Generation of call graphs,... -
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silico
Libraries and scripts for molecular modelling written in Perl
A perl molecular toolkit designed to assist in general molecular modelling activities. Silico provides file format conversion, molecular manipulation and analysis and a simple way to write wrapper scripts around other preexisting software packages. -
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Timer for speech and debate competitions. Keeps track of speech order, time limits, and prep time for various debate formats (Policy, LD, Parliamentary, Public Forum, etc.) and individual events. Gives verbal and visual time signals.
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Cool Reader
A cross-platform XML/CSS based eBook reader
CoolReader is fast and small cross-platform XML/CSS based eBook reader for desktops and handheld devices. Supported formats: FB2, TXT, RTF, DOC, TCR, HTML, EPUB, CHM, PDB, MOBI. Platforms: Win32, Linux, Android. Ported on some eInk based devices. -
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JSiteDescriptor
Binding site descriptor generation for SVM based classification.
A set of java programs that extract coordinate and chemical information from PDB files. The binding site regions are extracted using grid based scheme. For binding site, spatio-chemical descriptor is generated based on PocketMatch algorithm of Dr. Kalidas (author of this project too). -
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chops
Convex Hull Of Protein Surface
This program will calculate all k-th convex hulls of protein surface when input a protein pdb file (pdb format), it is supplied in source code form along with the required data files and run under the windows/linux. -
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vcproj2cmake
Visual Studio .vc[x]proj to CMakeLists.txt (make, Ninja ...) enabler
Elaborate Visual Studio .vcxproj / .vcproj projects to CMakeLists.txt converter, enabling Makefile or Ninja or IDE builds, i.e. full multi-platform CMake functionality (Linux, Mac, Windows...). Live Update capability: supports side-by-side tracking of evolving original proj files, within build tree!! Script hooks for static CMake defs, powerful definition-to-variable mapping. Access to project data content is via git repository _only_ (it's a developer infrastructure project, thus... -
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LinXTL is a text editor and a crystallographic toolbox for structural solution and refinement. It includes support for commonly used X-ray programs, makes it easer to generate publication materials and appendices for PhD thesis.
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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... -
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Visualization of Protein-Ligand Graphs
Compute protein graphs. Moved to https://github.com/MolBIFFM/PTGLtools
NOTE: Project moved to https://github.com/MolBIFFM/PTGLtools. The Visualization of Protein-Ligand Graphs (VPLG) software package computes and visualizes protein graphs. It works on the super-secondary structure level and uses the atom coordinates from PDB files and the SSE assignments of the DSSP algorithm. VPLG is command line software. If you do not like typing commands, try our PTGL web server: http://ptgl.uni-frankfurt.de/ -
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trj_cavity finds protein cavities throughout Molecular Dynamics (MD) simulation trajectories. The program works with files in PDB format, but it also can read/generate GROMACS compatible formats such as XTC. The same project can be compiled as a GROMACS tool or as a standalone version. Installation instructions are provided in the INSTALL file of the project and in https://sourceforge.net/p/trjcavity/wiki/Home/#ffad If you need support using this tool (or report bugs), please post it in the discussion forum. ...
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binana
BINANA (BINding ANAlyzer) is a python-implemented algorithm for analyz
...The program identifies key binding characteristics like hydrogen bonds, salt bridges, and pi interactions. As input, BINANA accepts receptor and ligand files in the PDBQT format. PDBQT files can be generated from the more common PDB file format using the free converter provided with AutoDockTools. As output, BINANA describes ligand binding. NOTE: The latest version of BINANA is now hosted at http://git.durrantlab.com/jdurrant/binana . Versions on SourceForge are not up to date. -
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gMol
gMol molecular graphics
We've moved to https://github.com/tjod/gMol/wiki gMol is an interactive visualization system used to display and manipulate 3-dimensional models of scientific data, such as molecular structures and surfaces. It contains both OpenGL and web browser widgets that enable flexible user interfaces. -
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PolySim
Polymer simulation utilites
...It shouldn't be a problem to implement any new specific one (discrete models) 2) off-lattice monte carlo and molecular dynamics (continuous models) Latter one is rebuild of earlier version of simpatico (http://gemini.cems.umn.edu/research/morse/code/simpatico/home.php) project. Input and output are based on PDB file format which is better to visualize with pymol. For specific non-pdb input/output of 2nd program there are convertation utils also available. Programs are expected to compile in gcc under cygwin or pure linux environment. Scripts to run many copies of program under pbs/torque cluster system are also available. -
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DebugDir
Remove full path of PDB file from C# dll or exe
Works directly on the PE header of the dll/exe and changes the debug directory information as needed. -
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Molecules
molecules
...These structures can be viewed in both ball-and-stick and spacefilling visualization modes. New molecules can be downloaded from either the RCSB Protein Data Bank (http://www.rcsb.org/pdb), an international repository of biological molecules and their 3-D structures, or NCBI's PubChem (http://pubchem.ncbi.nlm.nih.gov), a public database of compounds. Molecules can be downloaded directly to your handheld device and stored there for later viewing. Custom molecular structures can be downloaded to the application via iTunes file sharing, or through the use of custom URL formats. ...
