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Chemistry Calculations scripts

Fityk

Fityk is a program for nonlinear fitting of analytical functions (especially peak-shaped) to data (usually experimental data). There are also people using it to remove the baseline from data, or to display data only. It is reportedly used in crystallography, chromatography, photoluminescence and photoelectron spectroscopy, infrared and Raman spectroscopy, to name ...
C/C++
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Editable JavaScript TreeGrid

... components are tree capability, advanced cell formulas and calculations like in MS Excel, various paging types to display nearly unlimited count (millions) of rows using AJAX and pager component, extended filters like in MS Excel, fixed columns and rows on all sides, dragging rows even among the grids, moving columns, ...
JavaScript
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JChart2D

... affect bounds. AWT is the bottleneck: Non-visible calculations (scaling, rounding, event-handling, label calculation) do not impose high load even if a point is added with bounds changes every 2ms. But enlarging the window does. So scaling is bound to painting and the adapting painting frequency is limited to a ...
Java
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PHPBTTracker

... Peer caching - Saves resource usage by doing calculations for peers when they initially connect and stores the calculations in the database. This allows the scripts to simply read the database and output to peers with little processing involved. - Compact protocol - ...
PHP
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GPSTk Library

... of week, and many others. - Ephemeris calculations. Position and clock interpolation for both broadcast and precise ephemerides. - Atmospheric delay models. Includes ionosphere and troposphere models. - Position solution. Includes an implementation of a Receiver Autonomous Integrity Monitoring algorithm. - Mathematics. Includes Matrix and Vector ...
C/C++
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NumPy

The fundamental package needed for scientific computing with Python is called NumPy.  This package contains: - a powerful N-dimensional array object - sophisticated (broadcasting) functions - basic linear algebra functions - basic Fourier transforms - sophisticated random number capabilities - tools for integrating Fortran code. Besides ...
Python
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Python Laboratory Operations Toolkit

This package is a loosely defined collection of tools for application of Python in a laboratory environment. It consists of pure python protocol drivers for various useful devices, including: National Instrument DSTP protocol to interface Python to LabVIEW VXI-11 protocol, to allow python to talk to a host of GPIB-like instruments ...
Python
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The Python Macromolecular Library

... library, and specialized classes for performing unit cell calculations combined with a full space group library. ...
Python
The Python Macromolecular Library downloadDownload

Calctool

... important things to remember about calctool is that calculations are performed from left to right, with no arithmetic precedence. Internal arithmetic is now done with multi-precision floating point numbers. Accuracy can be adjusted from zero to nine numeric places in fixed notation, but numbers can be displayed in engineering and scientific ...
C/C++
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actiTIME

... and tasks is not limited. Overtime and undertime calculations and reports Generally overtime / undertime value is calculated for each user as the difference between time expenses reported for a particular day and a workday duration specified for the user. Negative value has a meaning of undertime (user reported less ...
Java
actiTIME downloadDownload

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