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Releases: VlachosGroup/PythonGroupAdditivity

Multiple bug fixes

21 Sep 19:36
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  • Corrected error in BensonGA database where group enthalpy contribution was 0.
  • Updated maxMatches for RDKit GetSubstructureMatches to allow parsing of larger molecules. maxMatches updated from RDKit default of 1000 to 10000.

Align thermodynamic property eval with pMuTT

07 Apr 20:07
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Changes eval_ND_H to get_HoRT, eval_ND_Cp to get_CpoR, and eval_ND_S to get_SoR to improve integration with pMuTT. Also added thermodynamic eval methods for dimensional properties: get_H(T, units), get_S(T, units), and get_Cp(T, units)

Finalize PEP8 and Python 2 to 3 clean-up

29 Dec 17:46
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Update setup.py

Preparation to issue v1.2.0

Solvated adsorbate

18 Dec 14:07
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Added new GA database of solvated adsorbates (GRWAqueous2018) built as a subset of Gu, et al. using the same training molecules and regressed to the same groups as the surface adsorbate model (GRWSurface2018)

Improve package description

25 Oct 13:30
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v1.0.1

Release 1.0.1: Improve package description

Initial PIP release on PyPI

24 Oct 20:39
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v1.0.0

Update README.rst