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1. Select database medchem98demo. Start with empty all rows in hitlist.
2. Structure search Add Remove superstructures non-superstructures substructures non-substructures of
3. Structural similarity sort Sort by structural similarity to SMILES:
4. Logical column operation Remove rows with missing repeated Activity type Activity type / Reference CAS Number CLOGP CLOGP / Error level CMR CMR / Error level Formula LogP LogP / Footnote LogP / Reference LogP / Selected LogP / Solvent pair LogP / pH LogPgood LogPstar MR MR / Reference Name SMILES pKa pKa / Comment pKa / Solvent pKa / at Temp, C pKa1 pKa1 / Comment pKa1 / Solvent pKa1 / at Temp, C SIMILARITY data.
5. Print data table or list Print table list from row to row containing Activity type Activity type / Reference CAS Number CLOGP CLOGP / Error level CMR CMR / Error level Formula LogP LogP / Footnote LogP / Reference LogP / Selected LogP / Solvent pair LogP / pH LogPgood LogPstar MR MR / Reference Name SMILES pKa pKa / Comment pKa / Solvent pKa / at Temp, C pKa1 pKa1 / Comment pKa1 / Solvent pKa1 / at Temp, C SIMILARITY Activity type Activity type / Reference CAS Number CLOGP CLOGP / Error level CMR CMR / Error level Formula LogP LogP / Footnote LogP / Reference LogP / Selected LogP / Solvent pair LogP / pH LogPgood LogPstar MR MR / Reference Name SMILES pKa pKa / Comment pKa / Solvent pKa / at Temp, C pKa1 pKa1 / Comment pKa1 / Solvent pKa1 / at Temp, C SIMILARITY Activity type Activity type / Reference CAS Number CLOGP CLOGP / Error level CMR CMR / Error level Formula LogP LogP / Footnote LogP / Reference LogP / Selected LogP / Solvent pair LogP / pH LogPgood LogPstar MR MR / Reference Name SMILES pKa pKa / Comment pKa / Solvent pKa / at Temp, C pKa1 pKa1 / Comment pKa1 / Solvent pKa1 / at Temp, C SIMILARITY entitled
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