MCS Fragmentation API

A program that loads a previously generated MCS fragment database, then reports the most common fragments identified by fragmentation from the input structure(s).

See also

• OEMCSFragDatabase class

• OEMCSFragDatabase.MoleculeToCores

• OEMCSFragDatabase.CoreToMolecules

• OEMCSFragDatabase.CoreToMoleculeCount

• OEMCSFragDatabaseOptions class

Command Line Interface

prompt> MCSFragOccurrence.py -indb index.mcsfrag -query queries.sdf

Code

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MCSFragOccurrence.py