Search Results for "version 2"
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Showing 55 open source projects for "version 2"
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QXRD is software for the acquisition and analysis of X-ray data taken with 2 dimensional detectors. The software can drive a Perkin Elmer XRD series flat panel detector and can be remote-controlled via a socket interface, or directly from SPEC
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SciEx
C++ code for object-oriented formulation of scientific experiments
Scientific experiments are formulated as objects in C++ code. The project provides header files and libraries. Particular emphasis is put on electrochemical experiments. -
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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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Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
CoolingPower is NOT in a condition for use at this time. A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for... -
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wxProdOp
NMR Product Operator Calculator
The program does nmr product operator calculations for one, two, three and four spins. Receiver phase cycling is possible in conjunction with pulse phase cycling to simulate coherence pathway selection. An extensive manual and help files are included. Currently running under Linux and Windows. -
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easy-dhpsf
GUI for fitting 3D single-molecule images using the double-helix PSF
This package of MATLAB routines with accompanying GUI allows scientific users to measure the 3D location of single molecules when using the double-helix point spread function (DH-PSF) widefield microscope. Version 2 also includes code that facilitates combining localization data from two spectral channels using a locally-weighted quadratic 3D registration function Features - Double-Gaussian estimator is calibrated via an axial scan of bright immobile fluorescent emitters (e.g. beads) - DH localization is performed through template matching and subsequent double Gaussian fitting - Tiff stacks of SM images are analyzed using template matching followed by double-Gaussian fitting to extract estimates of the molecule positions - Two spectral channels are registered by generating a locally-weighted quadratic mapping function from control point pairs -
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CRP - Chemical Reaction Prediction
Predicting Organic Reactions using Neural Networks.
...This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces). -
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ConvertMAS
ConvertMAS converts Chemical File Formats mol, mol2 and sdf.
ConvertMAS - molecule converter; use to convert Chemical File Formats. It works on mol, mol2 and sdf files. It converts single file to respective formats. It will split sdf file with multiple molecules into seperate single files of any desired format. Also ConvertMAS creates sdf files from joining of mol, mol2 and sdf files. This is stand alone application; hence no need of internet connectivity to get results. It will generate output files in less time. Various online tools are available... -
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This is a general open source Quantum Mechanics/Molecular Mechanics project with academic origin. Its intention is to produce free software tools to study molecular systems through QM/MM, in open collaboration.
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MolSig
The Stereo Signature Molecular Descriptor
An algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure, based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, and a faster one based on our previous definition of a directed acyclic graph that isaugmented to a chiral molecular graph. -
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OPEN GENERAL SCIENTIFIC INTERFACES homepage : http://www.opengsi.org
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islec
ISL Solid-Liquid Equilibrium Calculator
ISL Equilibrium Calculator,which process solid-liquid equilibrium calculation by using Harvie extended Pitzer's ion interaction electrolyte solution model and particle swarm optimization Gibbs free energy minimization (GEM). ISLEC is an efficient tool for solid-liquid equilibrium calculation, and can simulate the crystallization path of seawater and salt lake brines. ISLEC is suitable for related researches and process design. -
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pyisocalc
Isotopic pattern calculator in python 2.x
This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib. -
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ScreeningAssistant 2 is a modular software dedicated to perform various simple and advanced chemoinformatics analysis around chemical libraries.
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A framework to support scientific experiments: acquiring, visualizing, analyzing, and managing experimental data. Initially developed to support the experimental process on two beamlines at the Canadian Light Source synchrotron (lightsource.ca).
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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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A tool for visualization, classification, and quantification of three-dimensional secondary ion mass spectrometry data.
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Java Data Processing Project aims to manipulate text file containing scientific data such as time/intensity scan or spectrum. Jdpp provide large flexibility to read all possible time duration and date format. It is originally design to treat MS data.
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this program solves inverse problem of chemical kinetics on gpu and cpu,using ati stream,mpi and openmp
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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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Run-time libraries to support the Kitchen Sink, an all-purpose chemical process control board, based on the Atmel AVR ATmega1280 chip, using the Arduino core libraries.
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Wio-gpc is a command line driven perl application designed for polymers molecular weight calculations based on chromatographic data. Results of GPC, SEC or GFC analysis can be converted to Mn, Mw and molecular weight distributions (MWD).
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Sudsy is a saponification calculator coded in Python. The CLI works fine, but the PyGTK version still needs some work...The interface is designed and it starts up, but some of the callbacks still need to be implemented. Let me know if you can help.
