MCS Similarity score reporting

A program that loads a previouly generated MCS fragment database, then returns the highest Maximum Common Substructure (Tanimoto) scores from the provided input query structures.

../_images/searchmcsfrag.png

Schematic representation of the MCS fragment index and search process

Command Line Interface

Usage: ./MCSFragDatabase -indb index.mcsfrag -query queries.sdf

Code

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MCSFragDatabase.cs