Chemists

Medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

K-Dense-AI18.8k

Datenanalyse

Smiles De Salter

Analyze data with `smiles-de-salter` using a reproducible workflow, explicit validation, and structured outputs for review-ready interpretation.

openclaw4.2k

Dokumente

Sds Msds Risk Scanner

Extract hazard codes and safety info from chemical safety datasheets.

openclaw4.2k

Chemical Structure Converter

Convert between IUPAC names, SMILES strings, and molecular formulas for chemical compounds. Supports structure validation, identifier interconversion, and cheminformatics data preparation for drug discovery and chemical research workflows.

openclaw4.2k

Chemical Compound Information Retrieval

Retrieves chemical compound information from PubChem and ChEMBL with disambiguation, cross-referencing, and quality assessment. Creates comprehensive compound profiles with identifiers, properties, bioactivity, and drug information. Use when users need chemical data, drug information, or mention PubChem CID, ChEMBL ID, SMILES, InChI, or compound names.

FreedomIntelligence2.1k

foryourhealth111-pixel1.6k

Pubchem Database

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

foryourhealth111-pixel1.6k

Medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

foryourhealth111-pixel1.6k

Datamol

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.

Tooluniverse Chemical Sourcing

Find commercial sources for chemical compounds using ZINC, Enamine, eMolecules, and Mcule. Covers compound identification, vendor search, pricing, analog discovery, and order preparation. Use when buying compounds, checking commercial availability, comparing vendors, or finding purchasable analogs.

Tooluniverse Small Molecule Discovery

Find, characterize, and source small molecules for chemical biology and drug discovery. Covers compound identification (PubChem, ChEMBL), structure search, binding affinity data, ADMET/drug-likeness prediction, and commercial availability (eMolecules, Enamine). Use when asked to find compounds, assess drug-likeness, search by structure, retrieve binding affinities, or source chemicals.

Inorganic & Physical Chemistry

Inorganic chemistry, physical chemistry, and materials science — crystal structures, coordination chemistry, bonding theory (covalency, orbital mixing), symmetry/point groups, thermodynamics, kinetics, spectroscopy interpretation, noble gas compounds, lanthanide/actinide chemistry. Use for questions about crystal systems, unit cells, density calculations, metal complexes, solid-state chemistry, or physical chemistry calculations.

Tooluniverse Organic Chemistry

Teaches reasoning strategies for organic chemistry problems — reaction product prediction, spectroscopy interpretation, stereochemistry, and quantitative calculations. Use when users ask about reaction products, spectra, mechanisms, stereochemistry, or molecular formulas.

Tooluniverse Binder Discovery

Discover novel small molecule binders for protein targets using structure-based and ligand-based approaches. Creates actionable reports with candidate compounds, ADMET profiles, and synthesis feasibility. Use when users ask to find small molecules for a target, identify novel binders, perform virtual screening, or need hit-to-lead compound identification.

Tooluniverse Chemical Compound Retrieval

Retrieves chemical compound information from PubChem and ChEMBL with disambiguation, cross-referencing, and quality assessment. Creates comprehensive compound profiles with identifiers, properties, bioactivity, and drug information. Use when users need chemical data, drug information, or mention PubChem CID, ChEMBL ID, SMILES, InChI, or compound names.

Projektmanagement

Retrosynthesis Planning

Expert-in-the-loop retrosynthetic planning workflow. Use when you need to break down complex target molecules into available starting materials, design synthetic routes, or collaborate with a human chemist to refine a proposed synthesis pathway.

PharMolix1.0k

Iupac Name Identification Biot5

Identify the IUPAC name of a molecule using BioT5 question answering model. Use this skill when: (1) User wants to find the IUPAC name of a molecule, (2) User asks "What is the IUPAC name?" or "What's the systematic name?", (3) User provides a SMILES string and wants the IUPAC nomenclature.

PharMolix1.0k

Rdkit

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.

benchflow-ai990

Deepchem

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.

Rdkit

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.

Diffdock

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.

Tooluniverse Chemical Compound Retrieval

Retrieves chemical compound information from PubChem and ChEMBL with disambiguation, cross-referencing, and quality assessment. Creates comprehensive compound profiles with identifiers, properties, bioactivity, and drug information. Use when users need chemical data, drug information, or mention PubChem CID, ChEMBL ID, SMILES, InChI, or compound names.

LLM & AI

Chembl Skill

Submit compact ChEMBL API requests for activity, molecule, target, mechanism, and text-search endpoints. Use when a user wants concise ChEMBL summaries

openai853

Pubchem Pug Skill

Submit compact PubChem PUG REST requests for compound properties, descriptions, assay summaries, and substance metadata. Use when a user wants concise PubChem summaries

openai853

LLM & AI

Chebi Skill

Submit compact ChEBI 2.0 API requests for chemical search, compound lookup, ontology traversal, and structure metadata. Use when a user wants concise ChEBI summaries

openai853

Kunst & Handwerk

Scienceworld Device Activator

Activates a device (e.g., blast furnace, stove) to initiate a process like heating. Use this skill when you have placed materials inside a device and need to start its operation. Takes a device name as input and outputs a confirmation of activation, enabling tasks that require energy input or material processing to progress.

Machine Learning

Scienceworld Substance Cooler

This skill initiates the cooling of a substance by moving it into a cooling appliance like a freezer. Use when a task requires lowering the temperature of a specific material to observe phase changes. The skill takes the substance (often in a container) and the target appliance as inputs, using the 'move OBJ to OBJ' action. It outputs confirmation of the new location.

Laborwerkzeuge

Scienceworld Process Monitor

This skill observes the state of an active apparatus and its contents to track progress. Use when you need to periodically check for state changes (e.g., solid to liquid) during a heating or reaction process. The skill uses 'look at' or 'examine' actions on the apparatus and substance.

Kochkunst

Scienceworld Substance Preparator

Use when you need to transfer a target substance into an appropriate container for processing (e.g., a pot for heating, a beaker for mixing). Trigger after acquiring the substance and before setting up an apparatus. Selects a suitable empty container and moves the substance into it.