r-groups-analysis-test.md

Tests: R-group analysis

Gets R-groups of each molecule from input list in SMILES format around core.

Testing scenarios

1. Open smiles_mcs.csv file

2. Open "R-groups Analysis" dialog from Chem | R-groups Analysis

3. Click on "MCS" button

   • In sketcher was drawn molecule structure, which corresponds to find MCS value

4. Execute "R-groups Analysis" dialog

   • Column "R0" is added to table, which corresponds to R-group "R0"

5. Count MCS separately (or use context menu for "smiles" column, Chem | Find MCS)

6. Copy calculated MCS value from console (Tools | Console) to sketcher text field in "R-groups Analysis" dialog

   • Molecule structure of described molecule smiles format was drawn in sketcher editor

7. Change value of "Column prefix" field to "test" and execute dialog

   • Column "test0" is added to table, which corresponds to R-group "R0"

See also:

• Substructure search test
• Chem descriptors test
• Chem Sketcher test