Chemistry
Database search
- PubChemCrawler.jl Utilities to programmatically query the PubChem database
- CasGeneralChemistry.jl Interface to the CAS Common Chemistry registry of chemical compounds.
Data
- PeriodicTable.jl Periodic Table for Julians! 🔥
- Mendeleev.jl A Julia package for accessing chemical elements data.
- IsotopeTable.jl Table of Isotopes for Julians. Interoperable with
PeriodicTable.jl
General
- MolecularGraph.jl Graph-based molecule modeling toolkit for cheminformatics
- RDKitMinimalLib.jl RDKitMinimalLib wrapper for the Julia programming language
- ChemistryFeaturization.jl Interface package for featurizing atomic structures
- ChemEquations.jl Write and balance chemical equations elegantly and efficiently.
- ElementaryChemistry.jl A set of various chemistry laws/algorithms
- tp2750/pHcalc.jl a Julia port of the Python library pHcalc by Ryan Nelson. https://github.com/egonik-unlp/PHcalc.jl is registered, but is less complete and lacks documentation
Physical Chemistry
- Clapeyron.jl a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Molecular Dynamics
- Molly.jl Molecular simulation in Julia