Unverified Commit 54e2f8ed authored by Casey Kneale's avatar Casey Kneale Committed by GitHub

Update Chemistry.md

Reorginization and adding packages
parent 60157bb5
**Analytical chemistry, Cheminformatics, Physical/Organic chemistry, Crystallography, Nanochemistry, Quantum/Nuclear chemistry ...**
+ [Chemistry](#chemistry)
+ [Computational Chemistry](#computational-chemistry)
+ [Molecular Modelling](#molecular-modelling)
+ [Chemistry Input/Output](#Chemistry Input/Output)
+ [Biochemistry](#Biochemistry)
+ [Chemometrics](#Chemometrics)
+ [Chemoinformatics](#Chemoinformatics)
+ [Material Science](#material-science)
+ [Physical Chemistry](#physical-chemistry)
+ [Colloidal Chemistry](#colloidal-chemistry)
+ [Solid State Chemistry](#solid-state-chemistry)
+ [Quantum Chemistry](#quantum-chemistry)
[Chemical Properties/Resources]
+ [General](#General)
+ [Thermochemistry](#Thermochemistry)
+ [Quantummechanical](#Quantum Mechanical)
----
# Chemistry
+ [Chemfiles.jl](https://github.com/chemfiles/Chemfiles.jl) :: A Julia binding for the [Chemfiles](https://github.com/chemfiles/chemfiles) library for reading and writing chemistry files.
+ [MethylUtils.jl](https://github.com/nw11/MethylUtils.jl) :: Utilities for bisulfite sequencing data.
+ [Qlab.jl](https://github.com/blakejohnson/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](https://github.com/simonster/Synchrony.jl) :: Coherence/phase-locking statistics in Julia.
----
# Chemistry Input/Output
+ [Chemfiles.jl](https://github.com/chemfiles/Chemfiles.jl) :: A Julia binding for the [Chemfiles](https://github.com/chemfiles/chemfiles) library for reading and writing chemistry related files.
# Biochemistry
+ [MethylUtils.jl](https://github.com/nw11/MethylUtils.jl) :: Utilities for bisulfite sequencing data.
# Computational Chemistry
# Chemometrics
+ [ChemometricsTools.jl](https://github.com/caseykneale/ChemometricsTools.jl) :: A collection of tools to perform fundamental and advanced Chemometric analysis and machine learning in Julia.
+ [Qlab.jl](https://github.com/blakejohnson/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.
# Chemoinformatics
+ [Synchrony.jl](https://github.com/simonster/Synchrony.jl) :: Coherence/phase-locking statistics in Julia.
+ [OpenSMILES.jl](https://github.com/caseykneale/OpenSMILES.jl) :: OpenSMILES string representations to LightGraphs.jl format.
# [Molecular Modelling](https://en.wikipedia.org/wiki/Category:Molecular_modelling)
+ [JuLIP.jl](https://github.com/JuliaMolSim/JuLIP.jl) :: Julia Library for Interatomic Potentials.
......@@ -45,9 +53,17 @@
+ [ChemicalKinetics.jl](https://github.com/scidom/ChemicalKinetics.jl) :: Simulation, Bayesian inference and Bayesian model selection for chemical kinetics in Julia.
+ [HydrocarbonNets.jl](https://github.com/Ismael-VC/HydrocarbonNets.jl) :: Artificial Hydrocarbon Networks (AHNs) in Julia.
###### Resources
# Chemical Properties/Resources
## General
+ [PeriodicTable.jl](https://github.com/JuliaPhysics/PeriodicTable.jl) :: Well its the periodic table - in Julia!
## Quantum Mechanical
+ [Computing colors of molecules with Julia](https://github.com/jiahao/ijulia-notebooks), the [Colors of chemistry notebook](http://jiahao.github.io/julia-blog/2014/06/09/the-colors-of-chemistry.html) and [Chemistry blog](http://jiahao.github.io/julia-blog/)
## Thermochemistry
+ [CoolProp](https://github.com/CoolProp/CoolProp.jl) :: CoolProp wrapper for Julia
+ [Lavoisier](https://github.com/longemen3000/lavoisier) :: Thermodynamics models of gasseus compounds.
+ [Psychro.jl](https://github.com/pjabardo/Psychro.jl) :: Thermodynamics properties of wet air and gasses.
## Quantum Chemistry
+ [DFTK.jl](https://github.com/JuliaMolSim/DFTK.jl) :: Plane-wave density-functional theory code in Julia.
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