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predictive thermodynamics: openCOSMO-RS

COSMO-RS Papers realted to openCOSMO-RS:

  • original paper describing openCOSMO-RS is available here.
  • preprint on version 24a of openCOSMO-RS is available 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 58 12

  2. openCOSMO-RS_conformer_pipeline openCOSMO-RS_conformer_pipeline Public

    Python 18 2

  3. openCOSMO-RS_cpp openCOSMO-RS_cpp Public

    C++ 11 3

  4. .github .github Public

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