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計算化学 - Agent Skills | SkillsMP
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computational-chemistry
計算化学
分子シミュレーション、創薬、ADME分析、化合物スクリーニング向けエージェントスキルを閲覧。
スター順
更新順
healthcare-cdss-patterns.md
165.9k
from
"affaan-m/everything-claude-code"
Clinical Decision Support System (CDSS) development patterns. Drug interaction checking, dose validation, clinical scoring (NEWS2, qSOFA), alert severity classification, and integration into EMR workflows.
2026-03-27
drug-discovery.md
114.8k
from
"NousResearch/hermes-agent"
Pharmaceutical research assistant for drug discovery workflows. Search bioactive compounds on ChEMBL, calculate drug-likeness (Lipinski Ro5, QED, TPSA, synthetic accessibility), look up drug-drug interactions via OpenFDA, interpret ADMET profiles, and assist with lead optimization. Use for medicinal chemistry questions, molecule property analysis, clinical pharmacology, and open-science drug research.
2026-04-14
qmd.md
114.8k
from
"NousResearch/hermes-agent"
Search personal knowledge bases, notes, docs, and meeting transcripts locally using qmd — a hybrid retrieval engine with BM25, vector search, and LLM reranking. Supports CLI and MCP integration.
2026-03-08
azure-ai-anomalydetector-java.md
34.9k
from
"sickn33/antigravity-awesome-skills"
Build anomaly detection applications with Azure AI Anomaly Detector SDK for Java. Use when implementing univariate/multivariate anomaly detection, time-series analysis, or AI-powered monitoring.
2026-04-13
cirq.md
34.9k
from
"sickn33/antigravity-awesome-skills"
Cirq is Google Quantum AI's open-source framework for designing, simulating, and running quantum circuits on quantum computers and simulators.
2026-04-13
superpowers-lab.md
34.9k
from
"sickn33/antigravity-awesome-skills"
Lab environment for Claude superpowers
2026-04-13
viboscope.md
34.9k
from
"sickn33/antigravity-awesome-skills"
Psychological compatibility matching — find cofounders, collaborators, and friends through validated psychometrics
2026-04-13
attack-tree-construction.md
34.2k
from
"wshobson/agents"
Build comprehensive attack trees to visualize threat paths. Use when mapping attack scenarios, identifying defense gaps, or communicating security risks to stakeholders.
2026-03-07
cli-anything-unimol-tools.md
32.5k
from
"HKUDS/CLI-Anything"
Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.
2026-04-18
cli-anything-unimol-tools.md
32.5k
from
"HKUDS/CLI-Anything"
Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.
2026-04-18
histolab.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Lightweight WSI tile extraction and preprocessing. Use for basic slide processing tissue detection, tile extraction, stain normalization for H&E images. Best for simple pipelines, dataset preparation, quick tile-based analysis. For advanced spatial proteomics, multiplexed imaging, or deep learning pipelines use pathml.
2026-03-03
adaptyv.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
How to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whenever the user mentions Adaptyv, Foundry API, protein binding assays, protein screening experiments, BLI/SPR assays, thermostability assays, or wants to submit protein sequences for experimental characterization. Also trigger when code imports `adaptyv`, `adaptyv_sdk`, or `FoundryClient`, or references `foundry-api-public.adaptyvbio.com`.
2026-04-01
cirq.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Google quantum computing framework. Use when targeting Google Quantum AI hardware, designing noise-aware circuits, or running quantum characterization experiments. Best for Google hardware, noise modeling, and low-level circuit design. For IBM hardware use qiskit; for quantum ML with autodiff use pennylane; for physics simulations use qutip.
2026-03-03
datamol.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
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.
2026-03-03
deepchem.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
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.
2026-03-03
depmap.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Query the Cancer Dependency Map (DepMap) for cancer cell line gene dependency scores (CRISPR Chronos), drug sensitivity data, and gene effect profiles. Use for identifying cancer-specific vulnerabilities, synthetic lethal interactions, and validating oncology drug targets.
2026-03-03
diffdock.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
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.
2026-03-03
imaging-data-commons.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Query and download public cancer imaging data from NCI Imaging Data Commons using idc-index. Use for accessing large-scale radiology (CT, MR, PET) and pathology datasets for AI training or research. No authentication required. Query by metadata, visualize in browser, check licenses.
2026-04-08
matchms.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Spectral similarity and compound identification for metabolomics. Use for comparing mass spectra, computing similarity scores (cosine, modified cosine), and identifying unknown compounds from spectral libraries. Best for metabolite identification, spectral matching, library searching. For full LC-MS/MS proteomics pipelines use pyopenms.
2026-03-03
medchem.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.
2026-03-03
molecular-dynamics.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.
2026-03-03
molfeat.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
2026-03-03
pyopenms.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Complete mass spectrometry analysis platform. Use for proteomics workflows feature detection, peptide identification, protein quantification, and complex LC-MS/MS pipelines. Supports extensive file formats and algorithms. Best for proteomics, comprehensive MS data processing. For simple spectral comparison and metabolite ID use matchms.
2026-03-03
pytdc.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
2026-03-03
qiskit.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
IBM quantum computing framework. Use when targeting IBM Quantum hardware, working with Qiskit Runtime for production workloads, or needing IBM optimization tools. Best for IBM hardware execution, quantum error mitigation, and enterprise quantum computing. For Google hardware use cirq; for gradient-based quantum ML use pennylane; for open quantum system simulations use qutip.
2026-03-03
qutip.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Quantum physics simulation library for open quantum systems. Use when studying master equations, Lindblad dynamics, decoherence, quantum optics, or cavity QED. Best for physics research, open system dynamics, and educational simulations. NOT for circuit-based quantum computing—use qiskit, cirq, or pennylane for quantum algorithms and hardware execution.
2026-03-03
rdkit.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
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.
2026-03-03
rowan.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. Use for pKa and macropKa prediction, conformer and tautomer ensembles, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular dynamics, permeability, descriptor workflows, and related small-molecule or protein modeling tasks. Ideal for programmatic batch screening, multi-step chemistry pipelines, and workflows that would otherwise require maintaining local HPC/GPU infrastructure.
2026-04-02
stable-baselines3.md
19.3k
from
"K-Dense-AI/scientific-agent-skills"
Production-ready reinforcement learning algorithms (PPO, SAC, DQN, TD3, DDPG, A2C) with scikit-learn-like API. Use for standard RL experiments, quick prototyping, and well-documented algorithm implementations. Best for single-agent RL with Gymnasium environments. For high-performance parallel training, multi-agent systems, or custom vectorized environments, use pufferlib instead.
2026-03-03
audit-feature-interaction.md
17.6k
from
"ben-manes/caffeine"
Analyze feature interaction pairs and triples for concurrent defects
2026-04-13
review-delta.md
12.9k
from
"tirth8205/code-review-graph"
Review only changes since last commit using impact analysis. Token-efficient delta review with automatic blast-radius detection.
2026-03-06
fda-consultant-specialist.md
12.6k
from
"alirezarezvani/claude-skills"
FDA regulatory consultant for medical device companies. Provides 510(k)/PMA/De Novo pathway guidance, QSR (21 CFR 820) compliance, HIPAA assessments, and device cybersecurity. Use when user mentions FDA submission, 510(k), PMA, De Novo, QSR, premarket, predicate device, substantial equivalence, HIPAA medical device, or FDA cybersecurity.
2026-03-09
simplify.md
12.2k
from
"Z3Prover/z3"
Reduce formula complexity using Z3 tactic chains. Supports configurable tactic pipelines for boolean, arithmetic, and bitvector simplification.
2026-03-11
promptinjection.md
11.7k
from
"danielmiessler/Personal_AI_Infrastructure"
Test LLM applications for prompt injection vulnerabilities — jailbreak attempts, system prompt extraction, context manipulation, guardrail bypass techniques, direct injection, indirect injection, multi-stage attacks, and reconnaissance. USE WHEN prompt injection, jailbreak, LLM security, AI security assessment, pentest AI application, test chatbot, guardrail bypass, direct injection, indirect injection, RAG poisoning, multi-stage attack, complete assessment, reconnaissance.
2026-02-28
chemistry-rdkit.md
11.6k
from
"aiming-lab/AutoResearchClaw"
Computational chemistry with RDKit for molecular analysis, descriptors, fingerprints, and substructure search. Use when working with SMILES, drug discovery, or cheminformatics tasks.
2026-03-31
cv-detection.md
11.6k
from
"aiming-lab/AutoResearchClaw"
Best practices for object detection tasks. Use when working on COCO, VOC, or detection architectures like YOLO and DETR.
2026-03-23
web-research.md
10.7k
from
"accomplish-ai/accomplish"
Research topics on the web, gather information from multiple sources, and summarize findings.
2026-02-02
prioritize-assumptions.md
10.6k
from
"phuryn/pm-skills"
Prioritize assumptions using an Impact × Risk matrix and suggest experiments for each. Use when triaging a list of assumptions, deciding what to test first, or applying the assumption prioritization canvas.
2026-03-03
chunking-embeddings.md
7.7k
from
"kreuzberg-dev/kreuzberg"
Chunking, embeddings, and RAG pipeline integration
2026-04-23
awq-quantization.md
7.3k
from
"Orchestra-Research/AI-Research-SKILLs"
Activation-aware weight quantization for 4-bit LLM compression with 3x speedup and minimal accuracy loss. Use when deploying large models (7B-70B) on limited GPU memory, when you need faster inference than GPTQ with better accuracy preservation, or for instruction-tuned and multimodal models. MLSys 2024 Best Paper Award winner.
2025-11-25
gguf-quantization.md
7.3k
from
"Orchestra-Research/AI-Research-SKILLs"
GGUF format and llama.cpp quantization for efficient CPU/GPU inference. Use when deploying models on consumer hardware, Apple Silicon, or when needing flexible quantization from 2-8 bit without GPU requirements.
2025-11-25
hqq-quantization.md
7.3k
from
"Orchestra-Research/AI-Research-SKILLs"
Half-Quadratic Quantization for LLMs without calibration data. Use when quantizing models to 4/3/2-bit precision without needing calibration datasets, for fast quantization workflows, or when deploying with vLLM or HuggingFace Transformers.
2025-11-25
qdrant-vector-search.md
7.3k
from
"Orchestra-Research/AI-Research-SKILLs"
High-performance vector similarity search engine for RAG and semantic search. Use when building production RAG systems requiring fast nearest neighbor search, hybrid search with filtering, or scalable vector storage with Rust-powered performance.
2025-11-25
conducting-spearphishing-simulation-campaign.md
5.7k
from
"mukul975/Anthropic-Cybersecurity-Skills"
Spearphishing simulation is a targeted social engineering attack vector used by red teams to gain initial access. Unlike broad phishing campaigns, spearphishing uses OSINT-derived intelligence to craf
2026-04-06
correlating-security-events-in-qradar.md
5.7k
from
"mukul975/Anthropic-Cybersecurity-Skills"
Correlates security events in IBM QRadar SIEM using AQL (Ariel Query Language), custom rules, building blocks, and offense management to detect multi-stage attacks across network, endpoint, and application log sources. Use when SOC analysts need to investigate QRadar offenses, build correlation rules, or tune detection logic for reducing false positives.
2026-04-06
detecting-qr-code-phishing-with-email-security.md
5.7k
from
"mukul975/Anthropic-Cybersecurity-Skills"
Detect and prevent QR code phishing (quishing) attacks that bypass traditional email security by embedding malicious URLs in QR code images within emails.
2026-04-06
detecting-t1003-credential-dumping-with-edr.md
5.7k
from
"mukul975/Anthropic-Cybersecurity-Skills"
Detect OS credential dumping techniques targeting LSASS memory, SAM database, NTDS.dit, and cached credentials using EDR telemetry, Sysmon process access monitoring, and Windows security event correlation.
2026-04-06
detecting-wmi-persistence.md
5.7k
from
"mukul975/Anthropic-Cybersecurity-Skills"
Detect WMI event subscription persistence by analyzing Sysmon Event IDs 19, 20, and 21 for malicious EventFilter, EventConsumer, and FilterToConsumerBinding creation.
2026-04-06
