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Search results for python hydration

11 search results found

Timemachine ⭐ 134

Differentiate all the things!

Freesolv ⭐ 83

Experimental and calculated small molecule hydration free energies

Object serialization/deserialization tools for python.

Guthriesolv ⭐ 29

Experimental small molecule hydration free energy dataset

Solvation Structure and Thermodynamic Mapping

Hydrate Spf ⭐ 11

A tool to convert an SPF record with nested lookups into a flat list of IPs.

Absolute solvation free energy calculations with OpenFF and OpenMM

Hydration ⭐ 9

Define python objects that can be safely converted to (and from) bytes.

Yank Examples ⭐ 8

Examples for use of YANK - getyank.org

Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.

Elephantoplasty ⭐ 5

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