Add missing "method" argument in thermo estimator example #245
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similar to InChI getter via OpenBabel. Removes the checksum characters (last 2)
Augmented InChI adds a layer denoted by /mult at the end of the existing inchi to cope with polyradicals (>=2). The number returned in the /mult layer equals the total number of unpaired electrons + 1
similar to the augmented InChI the InChIKey is extended with a /mult layer
…MG-Py into gprof2dot_crash
Conflicts [RESOLVED] rmgpy/molecule.py rmgpy/molecule/moleculeTest.py
This crashed the thermoEstimator.
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this pull request adds the keyword "method" and sets it to the value "PM3". It was missing and crashed the thermoEstimator example in the examples folder of RMG-Py.
(I am unsure as to why this pull request appends other, older commits that were already pushed some time ago...)