'smil' 검색 결과

Auto-commit changes after a Spec Kit command completes

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Analyzes recent CI failures on pull requests to identify flaky tests, using retry outcomes (failed attempt → green re-run) and cross-PR recurrence as evidence, and maintains a local longitudinal ledger so flakiness can be tracked over time. TRIGGER when: the user wants to find flaky tests, correlate recent CI failures, check which tests fail across PRs or recover on retry, or refresh the flakiness trend report. DO NOT TRIGGER when: babysitting a single PR's CI until green → monitoring-pull-requests; diagnosing or fixing one specific failing test → the bug-analysis skills.

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Execute the implementation plan by processing and executing all tasks defined in tasks.md

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Opens a pull request, publishing the current branch as a PR. TRIGGER when: the user wants to open a pull request, publish the current branch as a PR, or take the current work through to an open PR. DO NOT TRIGGER when: only committing changes → commit; babysitting CI after the PR is already open → monitoring-pull-requests.

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Validate current branch follows feature branch naming conventions

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Convert existing tasks into actionable, dependency-ordered GitHub issues for the feature based on available design artifacts.

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Comprehensive guide for writing modern Neo4j Cypher queries. Essential for text2cypher MCP tools and LLMs generating Cypher queries. Covers removed/deprecated syntax, modern replacements, CALL subqueries for reads, COLLECT patterns, sorting best practices, set-based writes, and Quantified Path Patterns (QPP) for efficient graph traversal.

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Create or update the feature specification from a natural language feature description.

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Type design analysis — encapsulation, invariant expression, usefulness, and enforcement.

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Test coverage quality analysis — behavioral coverage, critical gap identification, test resilience evaluation.

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Refresh the managed Spec Kit section in coding agent context file(s)

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Code simplification suggestions — clarity, unnecessary complexity, redundant abstractions. Advisory only.

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Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: 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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Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.

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Query PubChem (110M+ compounds) directly via the PUG-REST/JSON API with plain `requests` — no SDK install required. Search by name/CID/SMILES/InChIKey/formula, retrieve properties (MW, XLogP, TPSA, H-bond counts), do similarity/substructure searches with async ListKey polling, fetch synonyms, descriptions, assay summaries, and download SDF/PNG. For local cheminformatics use rdkit; for bioactivity-centric workflows use chembl-database-bioactivity.

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Molecular featurization hub (100+ featurizers) for ML. SMILES to fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained embeddings (ChemBERTa, GIN, Graphormer), pharmacophores. Scikit-learn compatible with parallelization/caching. For QSAR, virtual screening, similarity, and molecular DL.

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Cheminformatics toolkit for molecular analysis and virtual screening: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints (Morgan/ECFP, MACCS), Tanimoto similarity, SMARTS substructure filtering, Lipinski drug-likeness, reaction enumeration, 2D/3D coordinates. For simpler API use datamol; use RDKit for fine-grained sanitization, custom fingerprints, or SMARTS/reaction control.

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Query IUPHAR/BPS Guide to Pharmacology (GtoPdb) for receptor-ligand interactions, target/ligand metadata, families, and approved drugs. Affinities (pKi/pIC50/pKd), action (Agonist/Antagonist/etc.), species, structures (SMILES/InChI). No auth. Always resolve targets via geneSymbol/accession; most metadata lives in sub-resources (/databaseLinks, /structure, /synonyms).

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Parse local DrugBank XML for drug info, interactions, targets, and properties. Search by ID/name/CAS, extract DDIs with severity, map targets/enzymes/transporters, compute SMILES similarity. Primary via local XML; REST API rate-limited (3k/month dev). For live bioactivity use chembl-database-bioactivity; for compound properties use pubchem-compound-search.

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Diffusion-based docking that predicts protein-ligand poses without a predefined site. Use for blind docking, when traditional docking fails, or exploring multiple binding modes. Pipeline: prep protein (PDB) and ligand (SMILES/SDF), run inference, analyze confidence-ranked poses.

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Pythonic RDKit wrapper with sensible defaults for drug discovery. SMILES parsing, standardization, descriptors, fingerprints, similarity, clustering, diversity selection, scaffold analysis, BRICS/RECAP fragmentation, 3D conformers, and visualization. Returns native rdkit.Chem.Mol. Prefer datamol for standard workflows; use RDKit directly for advanced control.

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Query the ZINC22 virtual compound library (CartBlanche API, billions of make-on-demand + purchasable molecules). Look up substances by ZINC ID, resolve a SMILES to its ZINC ID (exact match), inspect purchasability/catalogs, and assemble compound sets for docking. Property (MW/logP) filtering is done locally with RDKit. For bioactivity use chembl-database-bioactivity; for approved drugs use drugbank-database-access.

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Validate and repair source-locked Blender models using named landmarks such as leaf tips, shell corners, eyes, smile, rim thickness, aura center/radius, and view-specific depth markers. Use when bbox/IoU is insufficient and the model must align to templates at designed feature points.

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Filter rows of a Datagrok DataFrame via the datagrok_exec tool through the Filters panel — by range, equals/contains/in-set, multi-value, boolean, free-text row expressions, or substructure (SMILES / SMARTS / molblock). Also covers clearing, inverting, the show-only-filtered vs destructive-drop split, and the filter event lifecycle (onRowsFiltering / onFilterChanged / onRowsFiltered). Use whenever the user says "filter", "show only", "hide rows where", "narrow to subset", "find rows that", "contains", "substructure search", "categorical filter", "range filter", "invert", "clear the filter", "clear filters", "drop rows", or asks for the filtered subset as a new table. Does NOT cover selection (separate skill) or generic DataFrame cloning (datagrok-df-and-columns).

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