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zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
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Adewyer working #21

Closed adewyer closed 4 years ago

adewyer commented 4 years ago

Updated conformers.py to compare theoretical # of conformers to conformer limit (random_conf parameter). If theoretical confs > limit then run with limited number.

Additionally code looks at number of ring conformers and only generates a limited number of conformers per ring. i.e if there are 3 ring conformers and total conformers = 100 then the equation would be:

conformers/ring = (total conformers/ring conformers) + 2 = (100/3) + 2 = 33 + 2 = 35 conformers generated per ring structure.

adewyer commented 4 years ago

Also output for the kinbot.log file pertaining to changes in the stereochemistry of the inchi label for wells and products has been added as well. If the stereochemistry changes then a warning is printed in kinbot.log.