By default I believe the molecule generator leaves the molecule subtype unset as -1. This is bad because it interferes with reading config files and performing semigrand flips. I have changed the generator such that if it creates a semigrand molecule it sets the subtype to zero.
By default I believe the molecule generator leaves the molecule subtype unset as -1. This is bad because it interferes with reading config files and performing semigrand flips. I have changed the generator such that if it creates a semigrand molecule it sets the subtype to zero.