analyze_molecule
ChatGPTValidate SMILES; return identifiers, properties, CIP R/S, bond stereo, stereo_summary and SMARTS motifs. Indices are zero-based in the input molecule. Does not draw.
Overview
Ask about a molecule and MolTalk draws it inline: a clean 2D structure you can grab and rotate in 3D. Names are resolved from a curated library of 22,000 compounds, OPSIN and PubChem, never guessed, and stereochemistry is verified: R/S, E/Z, atropisomers, allenes, spiro compounds and helicenes. Lone pairs, charges and radicals are shown in 2D and 3D, common metal complexes are built in their proper geometry, and structures export to ChemDraw (CDXML), MOL, SDF, PDB, XYZ and SMILES, or as SVG/PNG images. Unknown or ambiguous names are reported, not invented.
Tools
conformer_3d
ChatGPTViewer-only: one calculated 3D conformer aligned to the flat drawing, used to rotate the drawing in 3D.
draw_molecule
ChatGPTRender a molecule from SMILES in the interactive MolTalk viewer, shown inline to the user (the drawing can be rotated in 3D). A successful result (rendered: true) is already on screen; its structuredContent holds the molecular analysis, stereochemistry and depicted_stereo_bonds (this drawing's wedges and dashes, each with an explanation). draw_named_molecule resolves a compound name and draws it in one call. label: display caption, such as the compound name; it is checked against MolTalk's library (label_check). numbering: "none" (default; the viewer can switch numbers on), "iupac" (locants from the verified IUPAC name when unambiguous, otherwise atom indices) or "indices". hydrogens=true displays every hydrogen. include_svg=true also returns the SVG, for clients without the viewer. IUPAC naming may query PubChem when the exact structure is not in MolTalk's bundled library.
draw_named_molecule
ChatGPTResolve a molecule name and render the resulting structure inline, in one call (for requests such as "draw cubane" or "show me FAD"). Resolution is the same as resolve_name: MolTalk's bundled library, then OPSIN for systematic names, with an optional PubChem lookup when allow_network=true. Ambiguous or unknown names, and names that do not say which stereoisomer, return an error without drawing a structure. A successful result (rendered: true) is already on screen. numbering and hydrogens are as in draw_molecule.
enumerate_stereoisomers
ChatGPTEnumerate unspecified stereochemistry (specified elements are preserved): R/S, E/Z, the twist of hindered biaryl and C–N axes, and the configuration of allenes, helicenes and Xabab spiro atoms. Shows the isomers inline as a grid. Each isomer has CIP labels (input atom indices), stereo_units with verified descriptors, an achiral/meso flag and its enantiomer's index. Isomers that plain SMILES cannot state are given as CXSMILES (with coordinates), which draw_molecule accepts unchanged.
export_structure
ChatGPTWrite the structure as a file the user can download: format "cdxml" (ChemDraw, default), "mol", "sdf", "pdb", "xyz" or "smiles". coordinates: "2d" (the drawing's layout; default for cdxml/mol/sdf) or "3d" (one calculated conformer with explicit hydrogens; required for pdb/xyz). name: compound name for the file name and title. hydrogens=true adds explicit hydrogens to a 2D file. The file holds the structure as given (charges, stereo, atom order), not drawing-only additions. Shown inline with a Download button.
find_substructure
ChatGPTFind chirality-aware SMARTS matches; at most 100 matches.
resolve_name
ChatGPTResolve a compound name to a structure. Tried in order: (1) MolTalk's bundled library of thousands of common compounds (trivial names, synonyms, IUPAC names; offline); (2) OPSIN, which reads systematic IUPAC names offline, including stereodescriptors; (3) PubChem, only when allow_network=true (best effort; the name is sent to PubChem). A name shared by different structures is reported as ambiguous, not guessed. A name that states stereochemistry (R/S, E/Z, axial) must resolve to a structure that encodes it, or it is rejected as unverified. The result reports the structure's source, identity and stereo_summary.
Capabilities
Interactive
