GitHub - PengZhang13/convertSMILEStoThermo

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Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
Readme.txt		Readme.txt
TestSet.csv		TestSet.csv
TestSet.pptx		TestSet.pptx
convertXyzToThermo.py		convertXyzToThermo.py
test.py		test.py
thermo_w_NNI_TestSet.txt		thermo_w_NNI_TestSet.txt
thermo_wo_NNI_TestSet.txt		thermo_wo_NNI_TestSet.txt

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This script is used to calculate thermochemistry data using group additivity method based on RMG database.
Input: TestSet.csv
Output: output_thermo.txt
Delimited by '\t'. Plz open with excel.
zhangp@mit.edu
Jun-7-2016