10.1186/s13321-019-0348-5 | Papers

Papers: 10.1186/s13321-019-0348-5

QligFEP: an automated workflow for small molecule free energy calculations in Q

Cited by: 46
Author(s): Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez‐de‐Terán
Published: over 6 years ago

Python script to provide BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.
Papers that mentioned: 20

Very Likely Science (100)

A set of python modules for machine learning and data mining
Papers that mentioned: 2,431

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