pgradd - Multiple bug fixes

• 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.

- Python
Published by wittregr over 3 years ago

pgradd - Align thermodynamic property eval with pMuTT

Changes evalNDH to getHoRT, evalNDCp to getCpoR, and evalNDS to getSoR to improve integration with pMuTT. Also added thermodynamic eval methods for dimensional properties: getH(T, units), getS(T, units), and getCp(T, units)

- Python
Published by wittregr about 7 years ago

pgradd - Finalize PEP8 and Python 2 to 3 clean-up

- Python
Published by wittregr over 7 years ago

pgradd - Solvated adsorbate

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)

- Python
Published by wittregr over 7 years ago

pgradd - Improve package description

- Python
Published by wittregr over 7 years ago

pgradd - Initial PIP release on PyPI

- Python
Published by wittregr over 7 years ago