「zat」の検索結果

Programmatic untargeted LC-MS feature extraction in R with the modern xcms 4.x MsExperiment/XcmsExperiment API, taking raw mzML to a feature table via CentWave peak detection, retention-time alignment, peak-density correspondence, gap-filling, CAMERA redundancy collapse, and built-in QC feature filtering. Use when converting centroided LC-MS runs into a features-by-samples matrix and deciding centWave/grouping/alignment parameters. For drift correction and QC/CV filtering execution see metabolomics/normalization-qc; for metabolite identification see metabolomics/metabolite-annotation; for the MS-DIAL GUI alternative with MS2Dec deconvolution see metabolomics/msdial-preprocessing; for downstream statistics see metabolomics/statistical-analysis.

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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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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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Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

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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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De novo molecule generation for drug discovery. Scaffold-based analog enumeration, fragment growing/linking, structure-based design, multi-objective optimization, and drug-likeness filtering.

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Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

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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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Retrieve structurally similar compounds with known properties from ChEMBL/ZINC to ground predictions and inform optimization. Based on MolRAG (Xian 2025, ACL).

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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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Stellar Assets (classic) + trustlines + Stellar Asset Contract (SAC) bridge to smart contracts. Covers asset issuance, distribution, authorization flags, clawback, regulated assets, trustline management, and the SAC interop layer that exposes classic assets as SEP-41 contract tokens. Use when tokenizing real-world assets, issuing stablecoins, managing trustlines, or bridging classic assets to smart contracts.

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Compile your local stellar-build usage traces into sharper skills. Use when the user says "optimize my skills", "optimize-skills", "improve my skills from usage", "learn from my traces", "stellar-loop optimize", or wants the learning loop to refine installed skills based on how they've actually been used. DSPy-style prompt optimization over the local trace store at ~/.stellar-build/traces — fully local, reversible.

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Design prototype DataFields, generated component state, custom serializers, and compatibility-safe data contracts.

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Discover and reuse owner resource structure, then validate paths, RSI, audio, maps, attribution, and localization companions.

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Implement complete SS14 features across ownership, ECS, networking, resources, localization, UI, and tests.

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Review hot paths, allocations, iteration, caching, event frequency, and correctness-preserving optimization.

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Place contracts and behavior across authority, prediction, presentation, localization, and assembly boundaries.

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Review correctness, access, repository ownership, authority, localization, compatibility, resources, scope, and verification evidence.

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Port one complete feature family with provenance, current-API adaptation, repository ownership, localization, resources, and verification.

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Turn product requirements into scoped tasks with dependencies and acceptance criteria. Use for implementation planning and prioritization.

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Restructure existing code while preserving observable behavior. Use for targeted technical debt or hotspot work with characterization tests.

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When the user wants to create, optimize, or analyze a referral program, affiliate program, or word-of-mouth strategy. Also use when the user mentions 'referral,' 'affiliate,' 'ambassador,' 'word of mouth,' 'viral loop,' 'refer a friend,' or 'partner program.' This skill covers program design, incentive structure, and growth optimization.

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When the user wants to optimize post-signup onboarding, user activation, first-run experience, or time-to-value. Also use when the user mentions "onboarding flow," "activation rate," "user activation," "first-run experience," "empty states," "onboarding checklist," "aha moment," or "new user experience." For signup/registration optimization, see signup-flow-cro. For ongoing email sequences, see email-sequence.

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