Description
- In Percepta, R‑groups are represented directly using the R1 label (for example, c1ccccc1[R1]).
- In ChemSketch, R1 is not recognized as a generic R‑group in SMILES. Instead, use an asterisk (*) as the placeholder.
Solution
For Percepta substituent sets:
- Enter SMILES using explicit R‑group notation, such as: c1ccccc1[R1]
- This will designate an R1 position in the structure, suitable for use in trainable libraries or as part of a substituent set.
For ChemSketch drawing:
- Use the asterisk (*) as the generic atom placeholder in SMILES, rather than R1: c1ccccc1[*]
- ChemSketch will interpret * as a generic attachment point.
When transferring structures between Percepta and ChemSketch:
- Be aware that SMILES with [R1] may not be properly recognized by ChemSketch.
- If editing or redrawing in ChemSketch, replace [R1] with [*] to ensure compatibility.
Comments
0 comments
Article is closed for comments.