FAQs
- How can I append rows to a dataset?
- How can I recognize a SMILES string saved as *.txt file as structure?
- If I have a dataset with multiple textual and numerical columns, one of the columns being SMILES notation, how do I make admetis recognize this as the structure?
- What can I do if I do not want to optimize my structure(s) using Strand Optimizer and want to retain it in the same conformation that I import?
- How do I clear column and row selection?
- What does the Memory Monitor do?
- How can I carry out Sorting and Unsorting operations on the columns?
- How can I view the predicted results outside of admetis?
- Is it possible to build models without normalizing data?
- How do I choose between ANOVA and Kruskal-Wallis tests?
1. How can I append rows to a dataset?
Transpose the datasets whose rows have to be merged. Use File --> Import --> File(s) and import the two transposed datasets into admetis. Retranspose them to get a file with merged rows.
2. How do I recognize a smiles string saved as *.txt file as structure?
Rename the file to have a *.smi or *.smiles extension.
Go to Data --> Data properties. Scroll down the column list to identify the column containing SMILES. Change the category type of this column 'none' to 'SMILES'. Now, this column will be recognized as a structure column for all future workflows. But it is not possible to see this in molecule viewer, for which one has to run the optimization and then view the optimized molecule (opt mol).
Go to Data --> Data properties. Change the 'column mark' to read 'optimized structure' instead of 'raw structure', for the column containing the input structure. This way, the same conformation that the user imported will be used for all workflows in admetis.
5. How do I clear column and row selection?
Right click anywhere on the spreadsheet and select the appropriate options
6. What does the Memory monitor do?
It collects and frees memory. If you find admetis slow at any point, you can go to Tools --> Memory Monitor. It shows the memory versus time graph. Click 'Collect' to Java Garbage Collection.
7. How can I carry out Sorting and Unsorting operations on the columns?
Click on the column header for sorting the column. First click will sort in ascending order, second click will sort in descending order and a third click will undo the sorting.
8. How can I view the predicted results outside of admetis ?
You can export the results as *.txt and then open it using any other program such as Excel spreadsheet.
9. Is it possible to build models without normalizing data?
Yes, if you are convinced that it is the right thing to do for your dataset.
10. How do I choose between ANOVA and Kruskal-Wallis?
Typically, ANOVA is recommended for a dataset which has data distributed normally.
