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Updating heading README.md to the current state.
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nbehrnd committed May 18, 2020
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Expand Up @@ -54,8 +54,8 @@ The freely accessible publication and its supplementary material at ACS
outline the structural pattern scrutinized and their demerits. As a
user training, this repository contains multiple reference `.smi` files
in folder `test` to probe the program and its options. Simulating a
screening, applying the default parameters, the collection of 30811
pubchem molecules in file `example_molecules.smi` yields a set of 4713
screening, applying the default parameters, the collection of 24986
pubchem molecules in file `example_molecules.smi` yields a set of 4576
acceptable molecules reported in file `okmedchem.correct.smi`.

Test data `table_S3.smi`, retrieved from [table S3](https://pubs.acs.org/doi/suppl/10.1021/jm301008n/suppl_file/jm301008n_si_001.pdf)
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