CARS – Center for Algorithmic and Robotized Synthesis

Rdmetallics ligand metal coordinator










Input metal and ligand SMILES, then click Coordinate to predict their coordination.
The server will take a few seconds to generate all possible coordination modes and will redirect to a results page listing candidate structures with their scores.
The score is given as an average from ensemble of 5 models.
User may optionally provide a ground-truth (GT) complex SMILES, if provided it will be highlighted among candidate structures.