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mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation

https://gmso.mosdef.org

MIT License

52 stars 33 forks source link

Open mattwthompson opened 5 years ago

mattwthompson commented 5 years ago

Keeping track of various classes in other packages we want to convert to and/or from

Data structure	Package	Typed or Un-typed?	Converting from	Converting to
Compound	mBuild	Un-typed	Support	Support
Structure	ParmEd	Either	Partial support	Partial support
Topology	MDTraj	Either
Topology/Modeller/System	OpenMM	Either?	#371	#99, #371
networkx	Graph	Either?
Open Babel	Molecule/others	Un-typed

mattwthompson commented 5 years ago

PySIMM has a much smaller scope than this package but at some point conversions to/from it could be supported