AI Agent Skills

Scripts for Wasserstein deconvolution of 1H NMR mixture spectra against reference spectra, reaction product prediction, time-series kinetics, and spectral plotting.

Generate optimized natural language instructions for Business Central agents (Designer or SDK). Applies the Responsibilities-Guidelines-Instructions framework from skill…

End-to-end workflow to create a coded Business Central agent using the Agent SDK. Orchestrates the 7 phases following the official Agent Template structure. Generates al…

Generate optimized natural language instructions for Business Central agents (Designer or SDK). Applies the Responsibilities-Guidelines-Instructions framework from skill…

Generate or update context.md file documenting project structure, architecture, and key patterns for AI assistants and developers. ALDC workflow (Copilot prompt al-conte…

Create or revise the canonical AL technical specification through AL Spec Agent, preserving approved architecture and human approval. ALDC workflow (Copilot prompt al-sp…

Agent SDK task integration patterns for Business Central. Triggers on: Agent Task Builder, Agent Task Message Builder, Public API, AssignTask, ExternalId, agent session…

Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.

Predict 1H NMR spectra from SMILES strings via NMRdb.org SPINUS neural network prediction and nmrsim quantum mechanical spin simulation.

Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network. Outputs predicted m/z vs intensity spectrum, fragment ion SMILES, a…

Generate transition state structures for chemical reactions using React-OT.

Query multiple MOF databases (QMOF via MPContribs; ARC-MOF DB7/Majumdar et al. via Zenodo) and download CIF structures with optional element or identifier filters.

Elimina patrones de escritura típicos de IA en textos en español de España para que suenen naturales y humanos. Aplica esta skill siempre que generes, edites o revises t…