Now, you can use machine learning, force field and quantum chemistry method to do structure optimization on ChemOrchestra. We will provide thorough benchmarks to show how those methods differ soon.
Besides, we add batch SMILES import and visualization function, which could be applied to molecule generation, screening and linker design workflows.
1 New Calculation Engines: Added Grimme's GFN-FF, g-xTB, and Orbital's OrbMol-v2 engines for structure optimization. See: Tools -> Engine
2 Batch SMILES Import and Visulization: SMILES inputs now support bulk batch import and visualization See: Tools -> Input
If you want a walk through of the platform or have any specific question/needs, you can reply to this email or schedule a meeting with me: https://calendly.com/yizhouma/chemorchestra-user-session