I am generating stereoisomers using the Stereoisomers node in KNIME, using both the v501 nodes (JChem 15.12.7) and the v505 nodes (JChem 16.11.21). The node is configurated to generate tetrahedral stereoisomers, Protect tetrahedral stereocenters, and Filter invalid 3D structures. My two input structures are two depictions of 3-(3-iodoadamantan-1-yl)oxolane and, since these two represent the same molecule, I would expect them to produce identical outputs.
What I observe is that the two depictions produce different outputs. Both inputs should produce two valid output structures. When I use the v501 nodes, Example_1 generates 2 valid isomers and Example_2 generates 6 valid isomers. However, when I use the v0505 nodes, Example_1 generates 6 valid isomers and Example_2 generates 2 valid isomers.
Question 1: Why do the two structures generate different results?
Question 2: Why are the results reversed when I switch from JChem15.12.7 to JChem16.11.21 ?
Please let me know.