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ChemMCP

ChemMCP Tools

This page lists the tools available in ChemMCP, which is actively maintained and continuously updated.

Each tool has a name and a function name (in brackets, used in MCP). Click on a tool to view its documentation.

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BbbpPredictor (predict_bbbp)
Predict the blood-brain barrier penetration of a molecule given its SMILES representation.
Molecule Molecular Information Molecular Properties SMILES Neural Networks
ForwardSynthesis (do_forward_synthesis)
Given reactants and reagents, predict the product(s) of a chemical reaction.
Reaction Reaction Prediction Neural Networks APIs SMILES
FunctionalGroups (identify_functional_groups)
Identify functional groups in a molecule.
Molecule Molecular Information RDKit SMILES
HivInhibitorPredictor (predict_hiv_inhibitor)
Predict the HIV inhibition of a molecule given its SMILES representation.
Molecule Molecular Information Molecular Properties SMILES Neural Networks
Iupac2Smiles (convert_iupac_to_smiles)
Convert IUPAC name to SMILES string.
Molecule Name Conversion SMILES IUPAC PubChem APIs ChemSpace
LogDPredictor (predict_logd)
Predict the logD under pH 7.4 of a molecule given its SMILES representation.
Molecule Molecular Information Molecular Properties SMILES Neural Networks
MoleculeAtomCount (count_molecule_atoms)
Count the number of atoms of each type in a molecule.
Molecule Molecular Information RDKit SMILES
MoleculeCaptioner (generate_molecule_caption)
Generate a textual description of the molecule from its SMILES representation with MolT5. This tool uses neural networks to generate descriptions, which may not be accurate or corr...
Molecule Molecular Information Text Neural Networks SMILES
MoleculeGenerator (generate_molecule_from_description)
Generate a molecule represented in SMILES with MolT5 that matches the given textual description.
Molecule Molecular Information Text Neural Networks SMILES
MoleculeModifier (modify_molecule)
Proposes small, chemically accessible modifications to a compound using well-established medicinal chemistry reactions and purchasable building blocks. Important: This tool cannot ...
Molecule Molecule Modification
MoleculePrice (get_molecule_price)
Check the purchasability and get the cheapest available price of a molecule.
Molecule Molecular Information ChemSpace APIs SMILES
MoleculeSimilarity (cal_molecule_similarity)
Get the Tanimoto similarity of two molecules. It Can also be used to check if two molecules are identical.
Molecule Molecular Information RDKit SMILES Molecular Operations
MoleculeSmilesCheck (check_molecule_smiles)
Check the syntactical validity of a molecular SMILES string.
Molecule SMILES RDKit Molecular Information
MoleculeVisualizer (visualize_molecule)
Visualize a molecule with RDKit.
Molecule Molecular Information RDKit Visualization
MoleculeWeight (cal_molecular_weight)
Calculate molecular weight.
Molecule Molecular Information Molecular Properties RDKit SMILES
Name2Smiles (convert_chemical_name_to_smiles)
Convert chemical name to SMILES string.
Molecule Name Conversion SMILES Molecular Names PubChem APIs
PatentCheck (check_molecule_if_patented)
Get whether a molecule is patented or not.
Molecule Molecular Information SMILES APIs
PubchemSearch (search_pubchem)
Search for molecule/compound information on PubChem, one of the most comprehensive database of chemical molecules and their activities. You can get authoritative information about ...
Molecule PubChem Molecular Information Molecular Properties SMILES IUPAC Molecular Names APIs
PubchemSearchQA (search_pubchem_qa)
Answer questions about molecules/compounds based on the information from PubChem, one of the most comprehensive database of chemical molecules and their activities. You can get aut...
Molecule PubChem Molecular Information Molecular Properties SMILES IUPAC Molecular Names APIs QA LLMs
PythonExecutor (run_code)
Execute Python code in a Jupyter notebook. New packages can be installed by running `!pip install <package_name>`.
General Code Execution
ReactionSmilesCheck (check_reaction_smiles)
Check the syntactical validity of a reaction SMILES string ([reactant SMILES]>[reagent SMILES]>[product SMILES]).
Molecule Reaction SMILES SMARTS RDKit Molecular Information Reaction Information
Retrosynthesis (do_retrosynthesis)
Conduct single-step retrosynthesis. Given the product(s), predict multiple sets of potential reactants, along with their confidence.
Reaction Reaction Prediction Neural Networks APIs SMILES
SafetyCheck (check_safety)
Check online and generate a summary covering its safety information, including its GHS classification, health and laboratory safety, and societal concerns.
Molecule Safety Checking LLMs Neural Networks APIs PubChem
Selfies2Smiles (convert_selfies_to_smiles)
Convert SELFIES to SMILES string.
Molecule SMILES SELFIES Name Conversion
SideEffectPredictor (predict_side_effect)
Predict whether a molecule can cause 20 different side effects, along with the probabilities of each side effect. The side effects are: (1) Blood and lymphatic system disorders; (2...
Molecule Molecular Information Molecular Properties SMILES Neural Networks
Smiles2Cas (convert_smiles_to_cas)
Convert SMILES to CAS number based on PubChem.
Molecule Name Conversion SMILES CAS PubChem APIs
Smiles2Formula (convert_smiles_to_formula)
Convert SMILES to molecular formula.
Molecule Name Conversion Molecular Formulas SMILES RDKit
Smiles2Iupac (convert_smiles_to_iupac)
Convert SMILES to IUPAC name.
Molecule Name Conversion SMILES IUPAC PubChem APIs
Smiles2Selfies (convert_smiles_to_selfies)
Convert SMILES to SELFIES string.
Molecule Name Conversion SMILES SELFIES
SmilesCanonicalization (canonicalize_smiles)
Canonicalize a molecular SMILES string.
Molecule SMILES RDKit Molecular Operations
SolubilityPredictor (predict_solubility)
Predict the solubility of a molecule given its SMILES representation.
Molecule Molecular Information Molecular Properties SMILES Neural Networks
ToxicityPredictor (predict_toxicity)
Predict the toxicity of a molecule given its SMILES representation.
Molecule Molecular Information Molecular Properties SMILES Neural Networks
WebSearch (search_web)
Search the web for any questions and knowledge and obtain a concise answer based on thesearch results.
General Web Searching LLMs Neural Networks APIs