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predictive thermodynamics: openCOSMO-RS

COSMO-RS Papers related to openCOSMO-RS:

  • original paper here.
  • version 24a paperhere.
  • halocarbon paper here.
  • version 25a here.

We provide a python base version for rapid prototyping, a c++ version that is very fast and the conformer pipeline to generate the needed input for the calculations for any molecule.

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  1. openCOSMO-RS_py openCOSMO-RS_py Public

    Python 125 27

  2. openCOSMO-RS_conformer_pipeline openCOSMO-RS_conformer_pipeline Public

    Python 45 12

  3. openCOSMO-RS_cpp openCOSMO-RS_cpp Public

    C++ 30 8

  4. openCOSMO-RS-Phi_cpp openCOSMO-RS-Phi_cpp Public

    C++ 3 1

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