Changes in molecular chirality

[laiyii]

I tried to predict a complex structure containing pyrrolysine, however, the chirality of a carbon atom (colored in orange) changed from R to S, how can I solve this problem? (I have checked my input smiles and the chirality is correct)

[arogozhnikov]

Hi @laiyii

Simply reject samples that have wrong chirality.

[laiyii]

Hi @laiyii

Simply reject samples that have wrong chirality.

Thanks for your quick reply! I'll set more seeds to see if it generates a correct conformation.