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Performs alchemical free-energy calculations including relative binding free energy (RBFE / FEP+) and absolute binding free energy (ABFE) via OpenFE, FEP+, GROMACS, AMBER pmemd, and OpenMM with explicit lambda window scheduling, soft-core potentials, REST2 enhanced sampling, MBAR/BAR analysis, and cycle closure validation. Compares ML alternatives (Boltz-2 affinity, DeepDock). Use when ranking analogs by binding affinity beyond docking accuracy, performing prospective lead optimization, or validating SAR predictions.

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Interpretable ADMET analysis with mechanistic reasoning. Maps liabilities to structural causes and biological pathways. Based on CoTox (Park 2025) and DrugR (Liu 2026).

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Assigns honest lipid annotation levels, designs class-based internal-standard quantification, and runs lipid-aware differential and enrichment analysis with lipidr, guarding against in-source-fragment phantoms, sn-position over-claims, and invalid cross-class quantification. Use when naming or canonicalizing lipid species (shorthand separators, Goslin), deciding shotgun vs RP vs HILIC LC-MS, picking internal standards (SPLASH/EquiSPLASH), interpreting MS-DIAL/LipidSearch output, or comparing lipid classes. For general feature detection see metabolomics/xcms-preprocessing and metabolomics/msdial-preprocessing; for non-lipid annotation confidence see metabolomics/metabolite-annotation; for normalization/QC see metabolomics/normalization-qc; for multivariate stats see metabolomics/statistical-analysis.

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Generates 3D conformer ensembles using RDKit ETKDGv3 with knowledge-enhanced distance geometry, MMFF94/UFF force-field optimization, CREST + GFN2-xTB semi-empirical refinement, and macrocycle-aware torsion preferences. Provides explicit decision rules for single vs ensemble conformer use, RMSD pruning, energy windows, conformer count, and force-field choice. Use when preparing 3D ligands for docking, generating descriptor input for 3D QSAR, or sampling macrocycle/peptide conformational ensembles.

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Calculates molecular fingerprints (ECFP/Morgan, FCFP, MACCS, RDKit, AtomPair, TopologicalTorsion, Avalon, MAP4, MHFP6) and physicochemical descriptors (Lipinski, QED, TPSA, Crippen LogP, 3D shape) with explicit choice tables, bit vs count semantics, and partial-charge model selection. Use when featurizing molecules for similarity, QSAR, virtual screening, or ML, or selecting the correct fingerprint for a chemotype-aware task.

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Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

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Enumerates virtual chemical libraries via reaction SMARTS transformations using RDKit and Reaction templates, with explicit handling of atom mapping, template extraction (RDKit reaction mining), product validation, RECAP/BRICS fragmentation, R-group decomposition, matched molecular pair analysis (MMPA), and Free-Wilson analysis. Use when generating combinatorial libraries from building blocks, enumerating analog series, deriving structure-activity rules, or extracting transformations from reaction data.

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Performs molecular similarity searching using Tanimoto, Tversky, Dice, and cosine coefficients on bit/count fingerprints with explicit choice rules for symmetric vs asymmetric measures, scaffold-hopping vs lead-optimization regimes, activity-cliff diagnosis, and large-library nearest-neighbor methods (BulkTanimoto, Annoy MHFP6, USRCAT). Use when ranking compounds by structural resemblance to a query, clustering libraries, finding analogs, or diagnosing activity cliffs.

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Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.

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Performs retrosynthetic planning using AiZynthFinder (MCTS, template-based), Chemformer (template-free transformer), ASKCOS, and emerging RetroSynFormer with explicit handling of route scoring, building-block availability (eMolecules, Enamine, Mcule), forward prediction validation (Molecular Transformer), and disconnection-aware multi-objective search (MO-MCTS). Use when assessing synthetic feasibility of generated or selected molecules, planning multi-step syntheses, building synthesis-aware design pipelines, or screening libraries for retro-route feasibility.

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Automated LLM-driven hypothesis generation and testing on tabular datasets. Use when you want to systematically explore hypotheses about patterns in empirical data (e.g., deception detection, content analysis). Combines literature insights with data-driven hypothesis testing. For manual hypothesis formulation use hypothesis-generation; for creative ideation use scientific-brainstorming.

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Multi-method binding pocket detection and druggability assessment. Grid-based, fpocket, and P2Rank detection with druggability scoring, visualization, and cross-structure comparison.

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Reads, writes, and converts molecular file formats (SMILES, InChI, SDF V2000/V3000, MOL2, PDB, MMTF) using RDKit and Open Babel with rigorous handling of aromaticity perception, stereochemistry, implicit/explicit hydrogens, kekulization, and salt/fragment separation. Use when loading chemical libraries, debugging parse failures, or preparing molecules for downstream standardization, descriptor calculation, or docking.

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Query aggregate Langfuse cost, volume, latency, and model telemetry efficiently with Metrics API v2. Use for dashboards, rollout checks, usage summaries, and cost or latency comparisons; use Observations API v2 instead when individual rows are actually required.

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Investigate errors, incidents, or product ideas using both internet research and repo-wide codebase research, then propose a concrete changeset plan with clarifying questions before any implementation. Use when a user asks to investigate, root-cause, or plan changes, or when an Issue or PR is referenced and needs a plan.

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Analyze Chronote product adoption with PostHog and Langfuse, including active users, meetings, feature usage, AI telemetry, and privacy-safe resolution of active Discord guild IDs to live server names.

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Orchestrates group discussions between installed BMAD agents, enabling natural multi-agent conversations where each agent is a real subagent with independent thinking. Use when user requests party mode, wants multiple agent perspectives, group discussion, roundtable, or multi-agent conversation about their project.

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Review code changes adversarially using parallel review layers (Blind Hunter, Edge Case Hunter, Acceptance Auditor) with structured triage into actionable categories. Use when the user says "run code review" or "review this code"

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Draft Stellar Community Fund Build Award applications interactively. Use when helping teams write their SCF submission — walks through project description, Stellar integration rationale, technical architecture, team section, deliverables, budget, and traction evidence. Produces a complete draft aligned with what funded projects look like.

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Forensic case investigation with evidence-graded findings, calibrated to the input. Use when the user asks to investigate a bug, trace what caused an incident, walk through unfamiliar code, or build a mental model of a code area before working on it.

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Stellar standards, ecosystem, and reference. Covers SEPs (Stellar Ecosystem Proposals), CAPs (Core Advancement Proposals), and a quick map for picking the right standard for wallets, anchors, payments, deposits/withdrawals, federation, deep links, and KYC. Also bundles ecosystem references (DeFi protocols, dev tools, wallets, infra, community projects), curated documentation links, and MCP servers (live tools such as Raven). Use when you need to know which SEP applies, or want a starting point for ecosystem integrations, official docs, or live MCP tooling.

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Analyzes current state and user query to answer BMad questions or recommend the next skill(s) to use. Use when user asks for help, bmad help, what to do next, or what to start with in BMad.

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Stellar smart contract development (Rust, soroban-sdk). Entry point with project setup, contract anatomy, and build/deploy workflow, routing to three companion files in this directory — development.md (storage/TTL, authorization, cross-contract calls, tokens, events, errors, upgrades, fees, troubleshooting), testing.md (unit, fuzz, property, fork, mutation, integration), and security.md (vulnerability classes, checklists, tooling, audits). Use when writing, testing, reviewing, securing, debugging, or shipping Stellar smart contracts, including anything the user calls "Soroban" — Soroban contracts, soroban-sdk, Soroban auth/storage/TTL errors, SEP-41 tokens, or SAC integration from contract code.

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Cross-chain interoperability for Stellar. Entry point with a rail-selection decision table and shared pitfalls, routing to two companion files — cctp.md (Circle CCTP V2, native USDC burn-and-mint between Stellar and EVM/Solana chains, domain 27, the CctpForwarder requirement for Stellar recipients) and axelar.md (Axelar GMP for Soroban contracts calling contracts on other chains, and the Interchain Token Service for multichain tokens). Also covers NEAR Intents (intent-based cross-chain swaps into XLM or Stellar USDC) at the routing level. Use when bridging USDC to or from Stellar, sending messages between a Stellar contract and another blockchain, making a token exist on multiple chains, or adding cross-chain swaps to an app.

日本語の概要は準備中です。原文の説明を表示しています。