This is a modified Java code (based on the approach in J. Cheminformatics 5, 34 (2013)) for calculating molecular descriptors in various per- and polyfluroalkyl substances (PFAS). These molecular descriptors can be subsequently used in other machine learning algorithms to predict carbon-fluorine bond dissociation energies in other PFAS structures.

Features

  • machine learning
  • descriptors
  • PFAS

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Registered

2019-08-30
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