MolTalk

Viewer-only: one calculated 3D conformer aligned to the flat drawing, used to rotate the drawing in 3D.

conformer_3d

Validate 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.

analyze_molecule

Render 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_molecule

Resolve 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.

draw_named_molecule

Enumerate 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.

enumerate_stereoisomers

Write 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.

export_structure

Find chirality-aware SMARTS matches; at most 100 matches.

find_substructure

Resolve 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.

resolve_name