Multi-method binding pocket detection and druggability assessment. Grid-based, fpocket, and P2Rank detection with druggability scoring, visualization, and cross-structure comparison.

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.

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

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.

Strict SMILES validation, structural comparison, and modification verification. Catches invalid LLM-generated molecules.

Protein structure prediction from sequence. ESMFold-based, single GPU, no MSA needed. Predicts 3D structures with pLDDT confidence scores for drug discovery targets.

PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development, protein property prediction, retrosynthesis. For pre-trained models and diverse featurizers use deepchem; for benchmark datasets use pytdc.

Fast inference and fine-tuning platform with serverless and on-demand GPU deployments. OpenAI-compatible API for chat completions, embeddings, function calling, vision, and structured output. Supports SFT, DPO, and RL fine-tuning. SOC2 + HIPAA compliant.

Safely inspect and operate Lambda Cloud GPU instances through the documented Cloud API and SSH, with explicit approval before billable or destructive actions.

Run approved CPU or GPU work through OpenScience compute_job on the user's configured Modal account. Use for isolated scientific scripts, dependency provisioning, durable outputs, logs, status, cancellation, and recovery. Never invoke the Modal SDK or CLI directly.

Multi-cloud orchestration for ML workloads with automatic cost optimization. Use when you need to run training or batch jobs across multiple clouds, leverage spot instances with auto-recovery, or optimize GPU costs across providers.

Safely inspect and operate TensorPool GPU clusters and jobs using the current tp CLI, with explicit approval before any billable or destructive action.

Calculates training costs for Tinker fine-tuning jobs. Use when estimating costs for Tinker LLM training, counting tokens in datasets, or comparing Tinker model training prices. Tokenizes datasets using the correct model tokenizer and provides accurate cost estimates.

Provides guidance for fine-tuning LLMs using the Tinker cloud training API from Thinking Machines Lab. Use when running supervised fine-tuning, reinforcement learning (GRPO/PPO), or LoRA training on cloud GPUs via Tinker's managed infrastructure instead of local compute.

Serverless inference, fine-tuning, embeddings, image generation, and batch processing on 200+ open-source models via an OpenAI-compatible API. Use when you need fast, cost-effective access to open-source LLMs without managing infrastructure.

Infer gene regulatory networks (GRNs) from gene expression data using scalable algorithms (GRNBoost2, GENIE3). Use when analyzing transcriptomics data (bulk RNA-seq, single-cell RNA-seq) to identify transcription factor-target gene relationships and regulatory interactions. Supports distributed computation for large-scale datasets.

PyTorch library for audio generation including text-to-music (MusicGen) and text-to-sound (AudioGen). Use when you need to generate music from text descriptions, create sound effects, or perform melody-conditioned music generation.

Multiagent AI system for scientific research assistance that automates research workflows from data analysis to publication. This skill should be used when generating research ideas from datasets, developing research methodologies, executing computational experiments, performing literature searches, or generating publication-ready papers in LaTeX format. Supports end-to-end research pipelines with customizable agent orchestration.

Analyze scientific data files across 200+ formats at the depth the user requests. Detect file type, assess structure, quality, and statistics, and create reports or visualizations only when they are requested or materially needed. Covers chemistry, bioinformatics, microscopy, spectroscopy, proteomics, metabolomics, and general scientific data formats.

High-performance toolkit for genomic interval analysis in Rust with Python bindings. Use when working with genomic regions, BED files, coverage tracks, overlap detection, tokenization for ML models, or fragment analysis in computational genomics and machine learning applications.