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'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.

htcontrol is a software to control high-temperature single crystal XRD experiments on a STOE IPDS II or 2T diffractometer platform. A Manson SDP2210 power unit is needed as well as the ICP DAS I7019 data acquisition interface (amount of investment approx. 600 EUR). htcontrol is written in Perl and runs on a cygwin platform to be installed on the WinXP/10 host. Data collections are performed with Stoe's WinXpose (>=1.7.3) via the non-interactive XML interface. For details see: J. Appl....

...Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS experiment using a sliding window of a user-specified size, calculates overall parameters (I(0), Rg, Dmax and MW) and predicts the folding state (folded/unfolded) of the sample. Applications of DATASW are illustrated for several proteins with various oligomerization behaviors recorded at different beamlines. If you use DATASW in your work, please, cite: Shkumatov A.V. & Strelkov S.V. (2015) Acta Cryst. ...

QCS is a quantum computer simulation written by Philipp Jungmann, Torsten Mandel and Maximilian Plenert as a software project under Dr. Michael Winckler (IWR) and Dr. Jian-Wei Pan (PI), University of Heidelberg.

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.

Bike Power, calculates the power output and power consumption for bicycling.Given things like riding speed, body weight, hill grade, and wind speed it give you a table with power output and power consumption.

Thermocouple Scripts. Thermocouples generate a voltage at a given temperature. The relationship isn't simple. There are published tables, but the format can be awkward. This project supplies tools to find, parse, plot, and curve-fit thermocouple data.

GVIB is a user friendly package for vibrational analysis. Given a molecular geometry, it will calculate vibrational frequencies and intensities using anharmonic internuclear potential.

CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.

bubble_wrap is a suite of programs written in PERL. It takes sensor data from conductive needle probes, impedance probes, or optical fiber probes and produces bubble velocity and local gas hold-up measurements. These probes are typically used to charact

Magnetostatic finite differences simulation tool based on GNU Octave and a Perl/Tk user interface.