Unverified Commit 92389c4a authored by Casey Kneale's avatar Casey Kneale Committed by GitHub

Update Chemistry.md

prettier
parent b2f8cdb2
......@@ -17,66 +17,78 @@
----
# Chemistry Input Output
## 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.
# Chemical Properties & Resources
## General
## Chemical Properties & Resources
### General
+ [PeriodicTable.jl](https://github.com/JuliaPhysics/PeriodicTable.jl) :: Well its the periodic table - in Julia!
+ [PhysicalConstants.jl](https://github.com/JuliaPhysics/PhysicalConstants.jl) :: A package containing curated physical constants.
## Thermochemistry
### Thermochemistry
+ [CoolProp.jl](https://github.com/CoolProp/CoolProp.jl) :: CoolProp wrapper for Julia
+ [Lavoisier.jl](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.
# Biochemistry
----
## Biochemistry
+ [MethylUtils.jl](https://github.com/nw11/MethylUtils.jl) :: Utilities for bisulfite sequencing data.
+ [DynamicTimeWarp.jl](https://github.com/joefowler/DynamicTimeWarp.jl) :: Implement Dynamic Time Warping for sequence alignment in Julia.
+ [BioSymbols.jl](https://github.com/BioJulia/BioSymbols.jl) :: Nucleic and amino acid primitive types
# Chemometrics
----
## 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
----
## 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.
# Computational Tools
----
## Computational Tools
+ [Lattices.jl](https://github.com/JuliaPhysics/Lattices.jl) :: A Lattice Library for Julia.
+ [Cliffords.jl](https://github.com/BBN-Q/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
# [Molecular Modelling](https://en.wikipedia.org/wiki/Category:Molecular_modelling)
----
## [Molecular Modelling](https://en.wikipedia.org/wiki/Category:Molecular_modelling)
+ [JuLIP.jl](https://github.com/JuliaMolSim/JuLIP.jl) :: Julia Library for Interatomic Potentials.
+ [ASE.jl](https://github.com/JuliaMolSim/ASE.jl) :: Julia Bindings for the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase)
+ [Molly.jl](https://github.com/jgreener64/Molly.jl) :: Molecular dynamics in Julia.
----
# Material Science
## Material Science
+ [BucklingOfPipes.jl](https://github.com/goedman/BucklingOfPipes.jl) :: This package investigates the buckling behavior of composite pipes, e.g. in long horizontal reach holes.
+ [ClassicalLaminateTheory.jl](https://github.com/goedman/ClassicalLaminateTheory.jl) :: Laminate model functions used in EDX course __AA432x Composite Materials Overview for Engineers__ by K.Y.Lin.
+ [Dimers.jl](https://github.com/sswatson/Dimers.jl) :: Oligomers with two structurally similar monomers. See, http://en.wikipedia.org/wiki/Category:Dimers_%28chemistry%29
----
# Reaction Kinetics
## Reaction Kinetics
+ [ChemicalKinetics.jl](https://github.com/papamarkou/ChemicalKinetics.jl) :: DiffEq related functionality for defining biological models.
+ [DiffEqBiological.jl](https://github.com/SciML/DiffEqBiological.jl) - [Docs](https://docs.sciml.ai/v5.0/models/biological.html) :: Domain Specific Language for doing chemical kinetics provided by DiffEqBiological.jl.
----
# [Physical Chemistry](https://en.wikipedia.org/wiki/Category:Physical_chemistry)
## [Physical Chemistry](https://en.wikipedia.org/wiki/Category:Physical_chemistry)
## [Colloidal Chemistry](#https://en.wikipedia.org/wiki/Category:Colloidal_chemistry)
### [Colloidal Chemistry](#https://en.wikipedia.org/wiki/Category:Colloidal_chemistry)
+ [Brownian.jl](https://github.com/UniversityofWarwick/Brownian.jl) :: Simulation of Brownian-Based Stochastic Processes .
## [Solid State Chemistry](https://en.wikipedia.org/wiki/Solid-state_chemistry)
### [Solid State Chemistry](https://en.wikipedia.org/wiki/Solid-state_chemistry)
+ [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.
# Quantum Chemistry
----
## Quantum Chemistry
### JuliaMolSim
+ [Molecular Simulation for Julia](https://github.com/JuliaMolSim) :: Organization for molecular simulations.
+ [DFTK.jl](https://github.com/JuliaMolSim/DFTK.jl) :: Plane-wave density-functional theory code in Julia.
......@@ -89,6 +101,8 @@
+ [pyquante2](https://github.com/rpmuller/pyquante2/) :: PyQuante is a Quantum Chemistry suite written in Python, with Julia support for HF and methods for integrals.
+ [QSimulator.jl](https://github.com/BBN-Q/QSimulator.jl) :: Unitary and Lindbladian evolution of quantum states in Julia.
# Resources
----
## Resources
+ [Videos for JuliaQuantum](https://www.youtube.com/channel/UCXeOiWjj3rcYUQqfgelTDWQ) technical talks and meetups.
+ [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/)
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment