Search Results for "/storage/emulated/0/android/data/net.sourceforge.uiq3.fx603p/files" - Page 3

The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.

Flint is a small Java based integrator for use on chromatography data. In time another project called Tinder will support a GUI for use together with Flint.

Information System "Supercritical Fluid Extraction" has developed as tool for collecting and analyzing the experimental data from various supercritical fluids experiments. The final target is to help to scientists who worked with supercritical fluids to predict some useful properties such as density, solubility etc. In order to calculate molecular descriptors, parse SMILES and another applied purposes is used Chemistry Development Kit (https://sourceforge.net/projects/cdk).

...In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series. nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool. The process isn't completely automatic, but I also believe that it shouldn't be to avoid stuff-ups -- however, the amount of manual editing is kept to a minimum. Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software.

This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib.

PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates.

The information system (IS) “Cantharella: Pharmacochemical database of natural substances” share and sustain pharmacochemical data of all organisms collected for the study of their natural substances, with a controlled access via internet.

ScreeningAssistant 2 is a modular software dedicated to perform various simple and advanced chemoinformatics analysis around chemical libraries.

Python module for manipulation of Crystallographic Information Framework (CIF) files

Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...

PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

Adjusting PKL-Files derived from MS-experiments. The development of the project has been MOVED TO https://github.com/binfalse/adjustpkl

Framework for uncertainty propagation in predictive models targeted for collaborative science

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

Free, multi platform NMR processing application that reads Bruker and Varian files.

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.

--UPDATE-- New Version is now integrated in the official PyMOL plugin repository! --UPDATE-- The BNI (Beyond Normal Interaction)- Tools is a plug in for the PyMOL molecular visualization system which adds additional functionalities and presets to the PyMOL GUI and also adds useful extended commands.

OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation

primeHandle is a set of data management tools in support of the PrIMe Initiative (http://primekinetics.org). primeHandle includes graphical user interfaces for searching through data collections, editing and submitting data to the PrIMe Data Depository.

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.

A tool for visualization, classification, and quantification of three-dimensional secondary ion mass spectrometry data.

The development and curation of a range of XML-based tools for using Chemical Markup Language (CML), including XSD XML Schemas for validation, datatyping and constraining CML documents and XSLT Stylesheets for transforming, filtering and rendering.

NMRShiftDB is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data.

Python program for fitting rate constants to primarily kinetic data as 1st or 2nd order kinetics or autocatalysis. It also allows specific noise cancelling, data smoothing by fourrier transform, box averaging and flowing mean. For Python 2.6 or earlier.