Matched Pair analysis and listing of transformations related to probe structures

A program that loads a previously generated Matched Pair index, then prints the transformations and matched pairs found from the analysis that are related to the provided probe structure(s). If an (optional, numeric) data field is provided, the returned transformations can also be ranked by the largest increase in the delta property found from the matched pairs that define it.

See also

• OEMatchedPairAnalyzer class

• OEMatchedPairAnalyzerOptions class

• OEMatchedPairGetTransforms function

Command Line Interface

prompt> MatchedPairTransformProbe.py [ -datafield sdDataField ] index.mmpidx probe_molecules.sdf

Code

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MatchedPairTransformProbe.py