rmgpy.qm.qmverifier

class rmgpy.qm.qmverifier.QMVerifier(molfile)

Verifies whether a QM job (externalized) was succesfully completed by

• searching for specific keywords in the output files,

• located in a specific directory (e.g. “QMFiles”)

check_for_inchi_key_collision(log_file_inchi)

This method is designed in the case a MOPAC output file was found but the InChI found in the file did not correspond to the InChI of the given molecule.

This could mean two things: 1) that the InChI Key hash does not correspond to the InChI it is hashed from. This is the rarest case of them all 2) the complete InChI did not fit onto just one line in the MOPAC output file. Therefore it was continued on the second line and only a part of the InChI was actually taken as the ‘whole’ InChI.

This method reads in the MOPAC input file and compares the found InChI in there to the InChI of the given molecule.

succesful_job_exists()

checks whether one of the flags is true. If so, it returns true.