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predictive thermodynamics: openCOSMO-RS

COSMO-RS The paper describing 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 47 6

  2. openCOSMO-RS_conformer_pipeline openCOSMO-RS_conformer_pipeline Public

    Python 13 2

  3. openCOSMO-RS_cpp openCOSMO-RS_cpp Public

    C++ 9 3

  4. .github .github Public

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