Chemistry.md

Analytical chemistry, Cheminformatics, Physical/Organic chemistry, Crystallography, Nanochemistry, Quantum/Nuclear chemistry ...

• Chemistry
• Material Science
• Physical Chemistry
  • Colloidal Chemistry
  • Solid State Chemistry
  • Quantum Chemistry

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Chemistry

• Chemfiles.jl :: A Julia binding for the Chemfiles library for reading and writing chemistry files.
• Gillespie.jl :: Stochastic Gillespie-type simulations using Julia.
• MethylUtils.jl :: Utilities for bisulfite sequencing data.
• Qlab.jl :: is a data manipulation and analysis tool based on the Savitzky–Golay filter - a digital filter that can be applied to a set of digital data points for the purpose of smoothing the data to increase the signal-to-noise ratio without greatly distorting the signal. Savitzky and Golay's paper is one of the most widely cited papers in the "Analytical Chemistry" journal.
• Synchrony.jl :: Coherence/phase-locking statistics in Julia.

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Material Science

• BucklingOfPipes.jl :: This package investigates the buckling behavior of composite pipes, e.g. in long horizontal reach holes.
• ClassicalLaminateTheory.jl :: Laminate model functions used in EDX course "AA432x Composite Materials Overview for Engineers" by K.Y.Lin.
• Dimers.jl :: Oligomers with two structurally similar monomers. See, http://en.wikipedia.org/wiki/Category:Dimers_%28chemistry%29

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Physical Chemistry

Colloidal Chemistry

• Brownian.jl :: Simulation of Brownian-Based Stochastic Processes .

Solid State Chemistry

• ChemicalKinetics.jl :: Simulation, Bayesian inference and Bayesian model selection for chemical kinetics in Julia.
• HydrocarbonNets.jl :: Artificial Hydrocarbon Networks (AHNs) in Julia.
• Jumos.jl :: JUlia MOlecular Simulation package.

Resources

• Computing colors of molecules with Julia, the Colors of chemistry notebook and Chemistry blog

Quantum Chemistry

• DynamicTimeWarp.jl :: Implement Dynamic Time Warping for sequence alignment in Julia.
• Cliffords.jl :: This library allows for efficient calculation of Clifford circuits by tracking the evolution of X and Z generators (the so-called tableau representation). Ref: http://en.wikipedia.org/wiki/Clifford_algebra
• pyquante2 :: PyQuante is a Quantum Chemistry suite written in Python, with Julia support for HF and methods for integrals.
• QSimulator.jl :: Unitary and Lindbladian evolution of quantum states in Julia.

Resources

• Videos for JuliaQuantum technical talks and meetups.