Search Results for "source code computer" - Page 2
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Showing 50 open source projects for "source code computer"
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[OBSOLETE, check Github repository: https://github.com/LBT-CNRS/MDDriver) MDDriver is a library allowing a user to easily couple molecular visualisation tools with simulation code through a network. It allows to carry out interactive molecular dynamics, visualize simulation results and drive a simulation in interactive time.
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ThermV
Comprehensive thermal analysis software package
ThermV thermal analysis software package aims to provide the most sophisticated automatic analysis of thermal analysis data (TG/DTG, DTA and DSC). It offers new algorithm for concurrent peak deconvolution at different heating rates and provides full kinetic analysis of these data, including isoconversional methods for Ea, determination of reaction model and full kinetic triplet, Avrami coefficients, and dimensionality of crystal growth for reactions in the solid state. The project is... -
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IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib: Repository (source code, tracker) - https://github.com/cclib/cclib Online documentation - http://cclib.github.io/ cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
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Bika Open Source LIMS
Web based Open Source laboratory information management system (LIMS)
Modern Open Source LIMS (Laboratory Information Management System) · Professionally supported by experts The Bika code was migrated to https://github.com/bikalims Getting Started: https://github.com/bikalims/bika.lims/blob/main/README.md Modern Bika releases are built on the Senaite LIMS core, the LIMS that originated as a Bika fork. It is therefore as new and modern as Senaite, frequently upgraded and has many very useful add-ons. -
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WebChemViewer
A simple program for sharing molecular structures with associated data
Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages. -
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SunlightDPD
Open source codes related to dissipative particle dynamics
SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code. -
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javadbchem
A universal chemistry database system, using Java and any rdbms
This projects provides a mechanism which saves chemical structures to a rdbms. Everything is written in Java and is independent from the rdbms used (first tested system is mysql, tweaking might be needed for others). The chemistry is handled using Chemistry Development Kit, this is proven code. The system holds atoms and bonds as entities in the rdbms, this makes it possible to have properties recorded using foreign keys and referential integrity. Apache Torque is used for database access.... -
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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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We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. In silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization.
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ChemProV is a tool used by chemical engineering students to solve material balance problems. The project is maintained by Washington State University. For more information on how to install ChemProV, please visit the project's website.
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MIPGen
Simple Molecular Interaction Potential Generator in Python
Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome... -
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Methods and testing of methods for automatic analysis of in situ cyclic voltammetry data. This, at least initially, is the code from my masters thesis, which was done as a contribution to a larger project called Aevum. Aevum is being developed at t
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A reactor solver which uses stochastic particle methods to model particle population balances. This code is developed by the CoMo group in the chemical engineering department at the university of Cambridge (como.cheng.cam.ac.uk).
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The Blue Obelisk is a group of scientists driven by a belief in Open Source, Open Standards and Open Data, expressed in code, data, algorithms, specifications, tutorials, demonstrations, articles and anything that helps get the message across.
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This is an implementation of the adaptive biasing force method (ABF) in NAMD. The code for ABF was developed by Eric Darve, Stanford University. ABF is a method created by E. Darve and A. Pohorille to calculate the free energy of bio-molecules.
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Datagam is a tool for extracting data from output or punch files produced by GAMESS(US) or FireFly (old name PC GAMESS) packages. Mac GUI wrapper also available. Upstream version of the project goes to the launchpad. Only final versions of the source code and compiled binars will be available from this domain.
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ALC (Automated Layer Construction) is a computer program that highly simplifies the building of reduced modular models of signaling systems, according to the layer-based approach.
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Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.
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PIMC++ is a code designed to perform fully-correlated simulations of quantum systems in continuous space at finite temperature using Path Integral Monte Carlo. It is designed in a modular way to facilitate easy addition of new algorithms.
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Chemical Evaluation Framework (CEF) is a molecular structure based software to assist in hazard assessment. Download requires Java 6 update 1. Source code is contained in jar files. Download contains GSH reactivity plugin.
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ReactionLab is a software package aimed for a unified computer environment to kinetic modeling of chemical reaction systems. The present implementation is founded on Matlab and Java-Swing GUI, with an interface to legacy C (and Fortran) codes.
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Manuelito is a Java tool for decrypting posttranslational modification (PTM) patterns of proteins based on MALDI mass spectrometry spectra. It was built for analysing the 'histone code' but it can be applied to any other highly modified protein.
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The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (cdk.sf.net). Downloads, tracker, and source code repository can be found on https://jchempaint.github.io
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dmcut2 is a scientific program designed to simulate chemical reactions at surfaces using Metropolis and Monte-Carlo methods. Short ranged interactions between adsorbates may be taken into account. Emphasis was put on code readability and usability.
