The open-source AI workbench for scientific research
synthetic-sciences/openscience is an AI workbench that carries out scientific research by reading papers, forming hypotheses, writing and running code, conducting experiments, analyzing results, and preparing reports. Researchers use it for work in machine learning, biology, physics, and chemistry with remote or local models. Catalogue add-ons extend its scientific workflows through skills and instructions.
synthetic-sciences/openscience
Skill Claude CodeCodex
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…
synthetic-sciences/openscience
Skill Claude CodeCodex
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…
synthetic-sciences/openscience
Skill Claude CodeCodex
De novo molecule generation for drug discovery. Scaffold-based analog enumeration, fragment growing/linking, structure-based design, multi-objective optimization, and drug-likeness filtering.
synthetic-sciences/openscience
Skill Claude CodeCodex
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.
synthetic-sciences/openscience
Skill Claude CodeCodex
End-to-end drug discovery pipeline orchestration. Deterministic Python script that auto-chains structure prediction, pocket detection, de novo design, docking, scoring, and ADMET filtering into reproducible workflows.
synthetic-sciences/openscience
Skill Claude CodeCodex
Automated LLM-driven hypothesis generation and testing on tabular datasets. Use when you want to systematically explore hypotheses about patterns in empirical data (e.g., deception detection, content analysis). Combines literature insights with data-driven hypothesis testing. For manual hypothesis formulation use…
synthetic-sciences/openscience
Skill Claude CodeCodex
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…
synthetic-sciences/openscience
Skill Claude CodeCodex
Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.
synthetic-sciences/openscience
Skill Claude CodeCodex
End-to-end molecular docking pipeline. Target preparation, pocket detection, protein-ligand docking (DiffDock/Vina), scoring, interaction analysis, and pose ranking.
synthetic-sciences/openscience
Skill Claude CodeCodex
Iterative lead optimization with analyze-reason-generate-verify-evaluate loop. Paper-backed (MT-Mol, DrugR, MultiMol).
synthetic-sciences/openscience
Skill Claude CodeCodex
Retrieve structurally similar compounds with known properties from ChEMBL/ZINC to ground predictions and inform optimization. Based on MolRAG (Xian 2025, ACL).
synthetic-sciences/openscience
Skill Claude CodeCodex
Publication-quality molecular visualization. 2D structure drawings (PNG/SVG), molecule grids with property annotations, scaffold highlighting, protein-ligand interaction diagrams, and interactive 3D views.
synthetic-sciences/openscience
Skill Claude CodeCodex
Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
synthetic-sciences/openscience
Skill Claude CodeCodex
Multi-method binding pocket detection and druggability assessment. Grid-based, fpocket, and P2Rank detection with druggability scoring, visualization, and cross-structure comparison.
synthetic-sciences/openscience
Skill Claude CodeCodex
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…
synthetic-sciences/openscience
Skill Claude CodeCodex
Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
synthetic-sciences/openscience
Skill Claude CodeCodex
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…
synthetic-sciences/openscience
Skill Claude CodeCodex
Strict SMILES validation, structural comparison, and modification verification. Catches invalid LLM-generated molecules.
synthetic-sciences/openscience
Skill Claude CodeCodex
Protein structure prediction from sequence. ESMFold-based, single GPU, no MSA needed. Predicts 3D structures with pLDDT confidence scores for drug discovery targets.
synthetic-sciences/openscience
Skill Claude CodeCodex
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…
synthetic-sciences/openscience
Skill Claude CodeCodex
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.
synthetic-sciences/openscience
Skill Claude CodeCodex
Operate GiveMeANode GPU nodes, batch jobs, storage, and rollout sandboxes through its connected MCP server with bounded spend, durable recovery, and explicit approval for paid or destructive actions.
synthetic-sciences/openscience
Skill Claude CodeCodex
Safely inspect and operate Lambda Cloud GPU instances through the documented Cloud API and SSH, with explicit approval before billable or destructive actions.
synthetic-sciences/openscience
Skill Claude CodeCodex
Run approved CPU or GPU work through OpenScience computejob 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.
At most 3 mods per repository are shown here, and a mod shipped inside a plugin is left to that plugin's page — the rest are on their repository pages: