- §1. Chemical File Formats and Input Output
- §2. Biochemistry
- §3. Chemoinformatics
- §4. Chemometrics
- §5. General Resources
- §6. Physical Chemistry
- §7. Simulation Methods
- §8. Uncategorized
- Chemfiles.jl :: A Julia binding for the Chemfiles library for reading and writing chemistry related files.
- CrystalInfoFramework.jl :: Support for reading and writing Crystallographic Information Framework data files and dictionaries.
- MethylUtils.jl :: Utilities for bisulfite sequencing data.
- DynamicTimeWarp.jl :: Implement Dynamic Time Warping for sequence alignment in Julia.
- BioSymbols.jl :: Nucleic and amino acid primitive types
- MolecularGraph.jl :: a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia.
- OpenSMILES.jl :: OpenSMILES string representations to LightGraphs.jl format.
- Synchrony.jl :: Coherence/phase-locking statistics in Julia.
- ChemometricsTools.jl :: A collection of tools to perform fundamental and advanced Chemometric analysis and machine learning in Julia.
- 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.
- PeriodicTable.jl :: Well its the periodic table - in Julia!
- PhysicalConstants.jl :: A package containing curated physical constants.
- Videos for JuliaQuantum technical talks and meetups.
- Computing colors of molecules with Julia, the Colors of chemistry notebook and Chemistry blog
- ChemicalKinetics.jl :: DiffEq related functionality for defining biological models.
- DiffEqBiological.jl - Docs :: Domain Specific Language for doing chemical kinetics provided by DiffEqBiological.jl.
- CoolProp.jl :: CoolProp wrapper for Julia
- Lavoisier.jl :: Thermodynamics models of gasseus compounds.
- Psychro.jl :: Thermodynamics properties of wet air and gasses.
Overview of Julia packages for simulation methods related to chemistry and Molecular Modelling, such as Molecular dynamics, Quantum dynamics or electronic-structure theory.
- JuliaMolSim :: Github organization for molecular simulation in Julia - ASE.jl :: Julia Bindings for the Atomic Simulation Environment (ASE) - AtomsBase.jl :: A Julian abstract interface for atomic structures. - DFTK.jl :: Flexible Julia code for plane-wave density-functional theory (DFT) and related models. - JuLIP.jl :: Julia library for Interatomic Potentials. - Libxc.jl :: Julia bindings to the libxc library for exchange-correlation functionals. - MolSimPy.jl :: Python bindings for molecular simulations. - Molly.jl :: Molecular simulation in Julia. - NeighborLists.jl :: Neighbour list for particle simulations based on matscipy. - SHIPs.jl :: Approximation of Symmetric Functions with Polynomials and Spherical Harmonics.
- Brownian.jl :: Simulation of Brownian-Based Stochastic Processes.
- Elsa.jl :: Simulation of tight-binding models on arbitrary lattices.
- Fermi.jl :: Development plataform and production level implementations of wave function methods.
- 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.
- QuantumLab.jl :: A workbench for Quantum Chemistry and Quantum Physics in Julia.
§7.1. Solid State Chemistry and Materials Science
- ClassicalLaminateTheory.jl :: Laminate model functions used in EDX course AA432x Composite Materials Overview for Engineers by K.Y.Lin.
- HydrocarbonNets.jl :: Artificial Hydrocarbon Networks (AHNs) in Julia.
- Lattices.jl :: A Lattice Library for 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
- Dimers.jl :: Oligomers with two structurally similar monomers. See, http://en.wikipedia.org/wiki/Category:Dimers_%28chemistry%29