Name: Conformer Search And Preopt
Author: q734738781

Overview

Use this skill when the task is a bounded molecular preoptimization episode before higher-level ORCA work.

Quick Start

If the input is a SMILES string, build a first 3D seed with create_molecule_from_smiles.
Use enumerate_molecular_conformers for an RDKit ETKDG seed ensemble.
Use crest_conformer_search when broad conformer-rotamer exploration is needed.
Use filter_conformer_ensemble to enforce one explicit energy/RMSD pruning policy.
Run xtb_run_batch(mode="opt") on the accepted ensemble and summarize it with analyze_xtb_results.
Use extract_optimized_molecules when the next stage needs a clean set of optimized XYZ files.

Use this skill when the task is a bounded molecular preoptimization episode before higher-level ORCA work.

If the input is a SMILES string, build a first 3D seed with create_molecule_from_smiles.
Use enumerate_molecular_conformers for an RDKit ETKDG seed ensemble.
Use crest_conformer_search when broad conformer-rotamer exploration is needed.
Use filter_conformer_ensemble to enforce one explicit energy/RMSD pruning policy.
Run xtb_run_batch(mode="opt") on the accepted ensemble and summarize it with analyze_xtb_results.
Use extract_optimized_molecules when the next stage needs a clean set of optimized XYZ files.