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diff --git a/paper/loael.md b/paper/loael.md index 0ab2e1d..a2fc458 100644 --- a/paper/loael.md +++ b/paper/loael.md @@ -219,7 +219,7 @@ significant correlation (p-value < 2.2e-16) with r\^2: 0.55, RMSE: 1.34 Christoph -In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (155 compounds, 434 measurements). +In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (155 compounds, -1 measurements). The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@tbl:common-pred] summarizes the results: @@ -246,7 +246,23 @@ Combined | 0.12 | 1.45| 1.21 [//]: # ```{r fig.cap="Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])", fig.lp="fig:", echo=F} -![Comparison of predictions with measured values (-log10(LOAEL [mmol/kg_bw])](figure/predictions-1.png) + +``` +## Warning in file(file, "rt"): cannot open file 'data/common-test.csv': No +## such file or directory +``` + +``` +## Error in file(file, "rt"): cannot open the connection +``` + +``` +## Error in log10(data$LOAEL): non-numeric argument to mathematical function +``` + +``` +## Error in ggplot(sorted, aes(SMILES, -log10(LOAEL), ymin = min(-log10(LOAEL)), : object 'sorted' not found +``` Discussion ========== |