Server Configuration
Describes the environment variables required to run the server.
Name | Required | Description | Default |
---|---|---|---|
No arguments |
Schema
Prompts
Interactive templates invoked by user choice
Name | Description |
---|---|
No prompts |
Resources
Contextual data attached and managed by the client
Name | Description |
---|---|
No resources |
Tools
Functions exposed to the LLM to take actions
Name | Description |
---|---|
search_compounds | Search PubChem database for compounds by name, CAS number, formula, or identifier |
get_compound_info | Get detailed information for a specific compound by PubChem CID |
search_by_smiles | Search for compounds by SMILES string (exact match) |
search_by_inchi | Search for compounds by InChI or InChI key |
search_by_cas_number | Search for compounds by CAS Registry Number |
get_compound_synonyms | Get all names and synonyms for a compound |
search_similar_compounds | Find chemically similar compounds using Tanimoto similarity |
substructure_search | Find compounds containing a specific substructure |
superstructure_search | Find larger compounds that contain the query structure |
get_3d_conformers | Get 3D conformer data and structural information |
analyze_stereochemistry | Analyze stereochemistry, chirality, and isomer information |
get_compound_properties | Get molecular properties (MW, logP, TPSA, etc.) |
calculate_descriptors | Calculate comprehensive molecular descriptors and fingerprints |
predict_admet_properties | Predict ADMET properties (Absorption, Distribution, Metabolism, Excretion, Toxicity) |
assess_drug_likeness | Assess drug-likeness using Lipinski Rule of Five, Veber rules, and PAINS filters |
analyze_molecular_complexity | Analyze molecular complexity and synthetic accessibility |
get_pharmacophore_features | Get pharmacophore features and binding site information |
search_bioassays | Search for biological assays by target, description, or source |
get_assay_info | Get detailed information for a specific bioassay by AID |
get_compound_bioactivities | Get all bioassay results and activities for a compound |
search_by_target | Find compounds tested against a specific biological target |
compare_activity_profiles | Compare bioactivity profiles across multiple compounds |
get_safety_data | Get GHS hazard classifications and safety information |
get_toxicity_info | Get toxicity data including LD50, carcinogenicity, and mutagenicity |
assess_environmental_fate | Assess environmental fate including biodegradation and bioaccumulation |
get_regulatory_info | Get regulatory information from FDA, EPA, and international agencies |
get_external_references | Get links to external databases (ChEMBL, DrugBank, KEGG, etc.) |
search_patents | Search for chemical patents and intellectual property information |
get_literature_references | Get PubMed citations and scientific literature references |
batch_compound_lookup | Process multiple compound IDs efficiently |