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A list of molecules from the extended test set including their DrugBank IDs and summary formulas.
List of training set molecules, including their NSC numbers and summary formulas.
A list of molecules from the test set including their DrugBank IDs and summary formulas.
The list of training set molecules, including their NSC numbers and summary formulas, can be found in (Additional file 1: Table S1).
The lists of molecules from the test set and the extended test set, including their DrugBank IDs and summary formulas, can be found in (Additional file 3: Table S2a; Additional file 4: Table S2b, respectively).
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The active morph can also be copied onto a clipboard as a SMILES string or as a summary formula.
Hydroxyapatite is a crystalline compound with the summary formula Ca10(PO4)6(OH)2.
Thus, the summary formula is CDx + NPDx = DDx.
On a sufficiently simple summary formula involving such atoms, it alone dictates the oxidation states.
This approach comes in three algorithms for three different types of chemical formulas (summary formula, Lewis formula, bond graph) covering molecules, ions, and 1D (chains), 2D (planes), or 3D infinite networks of solids.
Bakker et al. [ 40, 41] developed a modified version of the GAS by standardizing the measurement through the application of a summary formula that calculates the extent to which the patients' goals are met.
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