「ccs」の検索結果

Cheminformatics toolkit for fine-grained molecular control. Parse and write SMILES, SDF, MOL and InChI; compute descriptors (MW, LogP, TPSA, QED, Bertz); build fingerprints (Morgan/ECFP, RDKit, MACCS, atom pair, torsion) and score Tanimoto, Dice or cosine similarity; run SMARTS substructure search and reaction SMARTS; generate 2D depictions and ETKDG 3D conformers; extract Murcko scaffolds and canonical hashes; control sanitization and stereochemistry directly. Also trigger on rdkit, Chem.MolFromSmiles, rdFingerprintGenerator, SDMolSupplier, SMARTS query, ETKDG, or FilterCatalog. For standard workflows with a simpler interface use the datamol skill, which wraps RDKit; use rdkit for advanced control, custom sanitization, and specialized algorithms.

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Molecular featurization hub with one consistent interface over 100+ featurizers. Fingerprints (ECFP/Morgan, MACCS, atom pair, topological torsion, Avalon, RDKit, ERG), RDKit and Mordred descriptor sets, pharmacophore and 3D shape descriptors, scaffold keys, and pretrained embeddings (ChemBERTa, ChemGPT, MolT5, GIN, Graphormer) through a common transformer API with caching and parallelism. Use this skill to convert SMILES into model-ready feature matrices for QSAR, virtual screening, and molecular ML, and to choose between featurizer families. Also trigger on molfeat, MoleculeTransformer, FPVecTransformer, PretrainedHFTransformer, molfeat model store, or featurizer selection.

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Analyze Ascend NPU collective communication profiling data with a DB-first workflow. Use when the user provides `cluster_analysis_output/cluster_analysis.db`, rank-level `analysis.db`, rank-level `ascend_pytorch_profiler_{rank_id}.db`, together with `profiler_info.json`, and asks about HCCL or hcom communication cost, collective communication TOP ops, wait time, slow rank/straggler, Notify Wait, bandwidth, retry, relay, SDMA/RDMA/HCCS links, communication matrix, or Ascend communication fault patterns.

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Expert-level climate engineering covering carbon capture and storage, direct air capture, solar geoengineering, enhanced weathering, and carbon accounting.

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。

Knowledge base from the FAA Human Factors Design Standard (HF-STD-001B, 2016) — the FAA's consolidated human-factors / human-systems-integration design criteria for systems it manages, operates, or maintains. Use for requirement-level design rules on: general human-factors design principles; automation and function allocation; designing equipment for maintenance; displays, controls, and visual indicators; alarms, audio, and voice communications; the computer-human interface (information presentation, coding, interaction styles, windows, dialogue); keyboards, input devices, and workstation/workplace ergonomics; system security, personnel safety, environment, anthropometry, and user documentation; plus intended-use and tailoring guidance. It is a quantified, source-attributed synthesis (heavily citing MIL-STD-1472G, MIL-HDBK-759C, DOD-HFDG-ATCCS, NUREG-0700, NASA-STD-3000, ANSI, OSHA, ISO 9241). Complements nasa-hsi as a parallel HSI tradition from the civil-aviation domain. Scope limits: it is design criteria, NOT an HSI lifecycle/process model (use nasa-hsi, nasa-npr-7123, or dau-se-guidebook for process); it does NOT reproduce the third-party standards it cites; it is FAA-acquisition-oriented (ATC, towers, TRACONs, airway facilities), not a general consumer-UX guide; and it is thin on modern touchscreen/mobile, web, and AI-driven interface patterns and on quantitative human-reliability analysis.

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Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

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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.

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。

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.

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。

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.

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。