| ChemicalStructureQualityCheck |
Verifies consistency between multiple structures, coming from different origins
2)coherence of multiple origins - compare all structures of same idchemical - assign OK if same, notOK if not same
retrieve a chemical (by idchemical)
retrieve structures per chemical
calculate fingerprints per structure
compare structure fingerprints with fingerprints from fp1024 (per chemical), if different, assign "ERROR", otherwise assign "ProbablyOK"
(slow) select one structure and compare all other structures (same chemical) with isomrphism test; assign "ERROR" if not same. |
