Gemmi developer used LLMs to port ACEDRG. ACEDRG generates stereochemical restraints for small molecules and is a veritable minefield of super-technical edge cases and gotchas. Fascinating conversation here: github.com/project-gemm...
github.com
Let's kill the Monomer Library I'll describe here why and how I'm developing gemmi drg which aims to exactly reproduce part of AceDRG's functionality Here is how restraints are prepared and used in...
