「pip」の検索結果

NEB-IRC activation energy pipeline for reaction barriers using GFN2-xTB and pysisyphus. Optimize reactant and product geometries, run CI-NEB path search, optimize the transition state with a Hessian, verify with IRC (one imaginary mode, endpoints matching reactant/product, single NEB maximum), and report the electronic and Gibbs barriers. Use when you need a transition state, reaction barrier, activation energy, minimum energy path, or intrinsic reaction coordinate. Covers reactant/product atom-ordering pitfalls, feasibility sizing for single-core runs, and thermochemistry corrections. Renders an IRC energy-profile plot and an animated TS imaginary-mode HTML viewer. For 2D reaction scheme drawing use rdkit-chemdraw-cdxml.

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Methodology for exploratory data analysis on scientific files. Decision frameworks by data type (tabular, sequence, image, spectral, structural, omics), quality assessment, report generation, format detection across 200+ formats. Use when given a data file for initial exploration or to pick an analysis before a pipeline.

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Pipeline for Neuropixels extracellular electrophysiology: probe geometry (ProbeInterface), Kilosort sorting via SpikeInterface, quality metrics, unit curation (ISI, firing rate, SNR), post-sort analysis (PSTH, tuning curves, population decoding). Supports Neuropixels 1.0/2.0/Ultra in rodent/primate experiments.

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HuggingFace Transformers with biomedical LMs (BioBERT, PubMedBERT, BioGPT, BioMedLM) for scientific NLP: NER (genes, diseases, chemicals), relation extraction, QA, text classification, abstract summarization. Covers loading, biomedical tokenization, inference pipelines, fine-tuning. Alternatives: spaCy en_core_sci_lg (rule-based NER), Stanza (biomedical models), NLTK.

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Programmatic PubMed access via NCBI E-utilities REST API. Covers Boolean/MeSH queries, field-tagged search, endpoints (ESearch, EFetch, ESummary, EPost, ELink), history server for batches, citation matching, systematic review strategies. Use for biomedical literature search or automated pipelines.

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Classical ML in Python: classification, regression, clustering, dim reduction, evaluation, tuning, preprocessing pipelines. Linear models, tree ensembles, SVMs, K-Means, PCA, t-SNE. Use PyTorch/TF for deep learning; XGBoost/LightGBM for scale.

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Predict RNA secondary structure, MFE folding, base-pair probabilities, RNA-RNA interactions via ViennaRNA Python bindings. Pipeline: sequence → MFE → partition function and pair-probability matrix → dot-bracket → duplex. Use for siRNA/sgRNA targeting, ribozyme design, RNA accessibility. Use RNAfold CLI for batch use without Python.

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Computational pathology toolkit for whole-slide images (WSIs): load slides, extract tiles, stain normalization, nuclear segmentation, feature extraction, and ML training. Supports H&E and multiplex. For end-to-end pipelines from raw WSIs to quantitative outputs.

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Query and download NCI Imaging Data Commons (IDC) cancer radiology and pathology datasets via the idc-index Python client. No authentication required: the parquet index ships inside the pip wheel, SQL runs locally via DuckDB, and DICOM downloads stream from public S3/GCS buckets through s5cmd. Use sql_query() for DuckDB cohort selection, get_collections/get_patients/get_dicom_studies/get_dicom_series for hierarchical browsing, download_from_selection() for downloads, and get_viewer_URL() for OHIF/Slim links. Use pydicom-medical-imaging for local DICOM reading; histolab for whole-slide pathology preprocessing.

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Molecular biology toolkit: sequence manipulation, FASTA/GenBank/PDB I/O, NCBI Entrez, BLAST automation, pairwise/MSA alignment, Bio.PDB, phylogenetic trees. Use for batch processing, custom pipelines, format conversion, PubMed/GenBank queries. For quick gene lookups use gget; for multi-service REST APIs use bioservices.

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Scaffold a new SciAgent-Skills entry. Picks pipeline/toolkit/database/guide template, creates skills/{category}/{name}/SKILL.md with valid frontmatter, appends the registry.yaml entry, runs validation. Enforces name uniqueness, kebab-case, description keyword rules, schema rules from AGENTS.md. TRIGGER when user says (any language): "add a SciAgent skill", "add a skill for <X>", "create new skill", "create a SKILL.md for <X>", "scaffold a skill", "new skill entry", "register a skill", "신규 skill 추가", "스킬 만들어줘", "스킬 생성", "skill 만들어", or any request to add a new SKILL.md to this repo. ALWAYS invoke this skill BEFORE writing to skills/ or registry.yaml. DO NOT TRIGGER when: editing existing entry's content (just edit the file directly); migrating an existing entry (read AGENTS.md "Migrating from Existing Entries" first); only updating registry.yaml without creating a new SKILL.md.

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Open-source bio-image data management. Use the omero-py client to connect to an OMERO server, retrieve images as numpy arrays, annotate with tags and key-value pairs, manage ROIs, and feed image data into Python analysis pipelines — programmatically, no GUI.

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Medical image segmentation with nnU-Net's self-configuring framework — auto-selects architecture, preprocessing, training for any modality. CT, MRI, microscopy, ultrasound in 2D, 3D full-res, 3D low-res, cascade. Pipeline: convert → plan/preprocess → train (5-fold CV) → best config → predict → ensemble. Use when classical segmentation fails and annotated data exists.

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MS spectral matching and metabolite ID with matchms. Import spectra (mzML, MGF, MSP, JSON), filter/normalize peaks, score similarity (cosine, modified cosine, fingerprint), build reproducible pipelines, identify unknowns vs spectral libraries. Use pyopenms for full LC-MS/MS proteomics.

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WSI processing for digital pathology. Tissue detection, tile extraction (random, grid, score-based), filter pipelines for H&E/IHC. For dataset prep, tile-based DL, slide QC. Use pathml for multiplexed imaging.

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Time-to-event modeling with scikit-survival: Cox PH (elastic net), Random Survival Forests, Boosting, SVMs for censored data. C-index, Brier, time-dependent AUC; Kaplan-Meier, Nelson-Aalen, competing risks. Pipeline/GridSearchCV compatible. Use statsmodels for frequentist, pymc for Bayesian, lifelines for parametric.

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Biopython sequence analysis: parse FASTA/FASTQ/GenBank/GFF (SeqIO), NCBI Entrez (esearch/efetch/elink), remote/local BLAST, pairwise/MSA alignment (PairwiseAligner, MUSCLE/ClustalW), phylogenetic trees (Phylo). Use for gene family studies, phylogenomics, comparative genomics, NCBI pipelines. For PCR/restriction/cloning use biopython-molecular-biology; for SAM/BAM use pysam.

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Python API v2 for Opentrons OT-2/Flex liquid handlers: protocols as Python files with metadata and run(); control pipettes, labware, and modules (thermocycler, heater-shaker, magnetic, temperature). Simulate via opentrons_simulate then upload. Use PyLabRobot for vendor-agnostic scripts (Hamilton, Tecan).

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Advanced GitHub Actions workflow automation with AI swarm coordination, intelligent CI/CD pipelines, and comprehensive repository management

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Architecture patterns, design principles, and proven recipes for building robust robotics software. Use this skill when designing robot software architectures, choosing between behavioral frameworks, structuring perception-planning-control pipelines, implementing state machines, designing safety systems, or architecting multi-robot systems. Trigger whenever the user mentions behavior trees, finite state machines, subsumption architecture, sensor fusion, robot safety, watchdogs, heartbeats, graceful degradation, hardware abstraction layers, real-time constraints, or software architecture for robots. Also applies to sim-to-real transfer, digital twins, and robot fleet management.

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Testing strategies, patterns, and tools for robotics software. Use this skill when writing unit tests, integration tests, simulation tests, or hardware-in-the-loop tests for robot systems. Trigger whenever the user mentions testing ROS nodes, pytest with ROS, launch_testing, simulation testing, CI/CD for robotics, test fixtures for sensors, mock hardware, deterministic replay, regression testing for robot behaviors, or validating perception/planning/control pipelines. Also covers property-based testing for kinematics, fuzz testing for message handlers, and golden-file testing for trajectories.

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Operational knowledge for the daily-brief digest pipeline (this project). RSS/API fetchers, pluggable LLM enrichment (default claude CLI on Max; also anthropic/openai/deepseek/minimax API), trading section, HTML rendering, cross-platform scheduler integration (Windows Task Scheduler / macOS launchd / Linux cron). Load when the user asks about running daily / regenerating sections / debugging a failed run / adding or disabling sources / LLM quota / scheduler / why a tab shows wrong data / why a source failed / switching LLM backend. Always prefer the documented npm commands over re-implementing logic. Diagnose by reading logs/daily-*.log first, then logs/llm-calls.jsonl for LLM-side issues.

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Provides patterns to deploy ECS tasks and services with GitHub Actions CI/CD. Use when building Docker images, pushing to ECR, updating ECS task definitions, deploying ECS services, integrating with CloudFormation stacks, configuring AWS OIDC authentication for GitHub Actions, and implementing production-ready container deployment pipelines. Supports ECS deployments with proper security (OIDC or IAM keys), multi-environment support, blue/green deployments, ECR private repositories with image scanning, and CloudFormation infrastructure updates.

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Provides comprehensive code review capability for NestJS applications, analyzing controllers, services, modules, guards, interceptors, pipes, dependency injection, and database integration patterns. Use when reviewing NestJS code changes, before merging pull requests, after implementing new features, or for architecture validation. Triggers on "review NestJS code", "NestJS code review", "check my NestJS controller/service".

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