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NMR prediction
1H or 13C shifts are predicted from a structure.
29 tools have this, 4 of them shown here. 9 do not. 90 not established.
What powers it: ChemNMR (bundled prediction module, originally licensed from Upstream Solutions) (1), In-house (Rust HOSE predictor; bundled nmrshiftdb2 data) (1), Zakodium NMR Prediction service (remote HTTP; Spinus/HOSE 1H, HOSE 13C) (1), In-house (C++) HOSE-code matching over bundled nmrshiftdb2 data; RDKit (C++) molecular preprocessing (1), In-house (TypeScript HOSE-code predictor with bundled nmrshiftdb2 shift data) (1), In-house (TypeScript HOSE predictor, optional JavaScript Web Worker plugin) + OpenChemLib (JavaScript) + NMRShiftDB2-derived local database (1), MagNET with AIMNet2 geometry optimisation (remote server) (1), In-house JavaScript rd-sphere-v1 environment encoder/table predictor with local nmrshiftdb2-derived measured-shift tables (1), NMRdb (external browser simulator opened with SMILES; no predictor in ChemEdit) (1), In-house (TypeScript environment-code lookup and graph-network shift prediction, bundled NMRShiftDB2/NMRBank data) (1), ORCA (external executable) + In-house Python shielding-to-shift conversion (1), nmr-predictor + openchemlib-extended (JavaScript; local HOSE reference matching with bundled proton/nmrshiftdb2 carbon data); in-house Python/RDKit proton refinement (1), In-house Python additive 1H/13C predictor; RDKit native Python bindings for molecular analysis (1), In-house (JavaScript shift rules, regression models and spectrum synthesis); OpenChemLib JS (JavaScript molecular preprocessing) (1), In-house (Python heuristic predictor) (1), ChemDoodle Java API (remote iChemLabs CloudServices; simulate1HNMR and simulate13CNMR) (1), Optional NMR Predictor (nmrshiftdb2) plugin (Python/RDKit; local reference matching); optional NMR Predictor (CASCADE) plugin (remote CASCADE web service) (1), ChemSema NMR (bundled WebAssembly via JavaScript adapter) (1), Ported from Christoph Steinbeck's BremserOneSphereHOSECodePredictor (C++/Qt 13C); In-house (C++ 1H predictor) (1), In-house Chemaxon NMR Predictor (local Java NMRCalculator) (1), NMRNet++ (remote prediction service, /predict for proton and carbon shifts) (1), Mnova (external-tool add-in) or NMRdb.org (remote-web-service add-in) (1), In-house Marvin Web Services NMR predictor (remote Java service) (1)
- Tested by running it
- Seen in the app
- The manual says yes
- Partly, with the reason shown
- Not supported
- Not established, which is not the same as no
Select a mark for its proof. A filled mark opens our screenshot, or the manual if the check left nothing to picture. A ring opens the manual.
Yes, tested by running it: Ethanol methyl: 1.050 ppm; two other sites withheld. ReShiki
0.14.0
Uses In-house (Rust HOSE predictor; bundled nmrshiftdb2 data)
Ethanol structure and its predicted proton NMR shifts.
Yes, tested by running it: NMR panel displayed a predicted cholesterol carbon-13 stick spectrum. Penzene
2.0.0
Uses In-house (C++) HOSE-code matching over bundled nmrshiftdb2 data; RDKit (C++) molecular preprocessing
Predicted carbon-13 NMR stick spectrum.
Yes, according to the manual: 1H/13C predictions require sign-in and 10 credits per structure. SketchIQ
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Uses MagNET with AIMNet2 geometry optimisation (remote server)
Caffeine panel offers NMR prediction for 10 credits.
Yes, according to the manual: Offline 1H, 13C, 19F and 31P predictions. Reactio Draw
1.10
Uses In-house JavaScript rd-sphere-v1 environment encoder/table predictor with local nmrshiftdb2-derived measured-shift tables
NMR prediction controls with a proton nucleus selector.
Available, no screenshot
ChemDraw's license keeps us from publishing pictures of its interface.
- Yes, according to the manual: Proton and carbon-13 predictions; Professional and Signals only. Opens the cited page.ChemDrawProfessionalUses ChemNMR (bundled prediction module, originally licensed from Upstream Solutions). Proton and carbon-13 predictions; Professional and Signals only.
- Yes, according to the manual: Free-account NMR plugin predicts 1H and 13C shifts. Opens the cited page.MolDrawFree accountUses Zakodium NMR Prediction service (remote HTTP; Spinus/HOSE 1H, HOSE 13C). Free-account NMR plugin predicts 1H and 13C shifts.Source
- Yes, according to the manual: Predicts proton and carbon-13 shifts. Opens the cited page.Octet DrawUses In-house (TypeScript HOSE-code predictor with bundled nmrshiftdb2 shift data). Predicts proton and carbon-13 shifts.Source
- Yes, according to the manual: Separate NMR predictor plugin; 1H predictions are experimental. Opens the cited page.ChemDraftUses In-house (TypeScript HOSE predictor, optional JavaScript Web Worker plugin) + OpenChemLib (JavaScript) + NMRShiftDB2-derived local database. Separate NMR predictor plugin; 1H predictions are experimental.Source
- Partly: Opens external nmrdb 1H prediction; no built-in predictor. Opens the cited page.ChemEditUses NMRdb (external browser simulator opened with SMILES; no predictor in ChemEdit). Opens external nmrdb 1H prediction; no built-in predictor.Source
- Yes, according to the manual: Predicts proton/carbon shifts; exchangeable OH, NH and SH protons omitted. Opens the cited page.Chem IllustratorUses In-house (TypeScript environment-code lookup and graph-network shift prediction, bundled NMRShiftDB2/NMRBank data). Predicts proton/carbon shifts; exchangeable OH, NH and SH protons omitted.Source
- Partly: Shifts require external ORCA calculations and a computed reference. Opens the cited page.vibe-sketcherUses ORCA (external executable) + In-house Python shielding-to-shift conversion. Shifts require external ORCA calculations and a computed reference.Source
- Yes, according to the manual: Local 1H/13C shifts; limited coverage and approximate proton environments. Opens the cited page.ErezDrawUses nmr-predictor + openchemlib-extended (JavaScript; local HOSE reference matching with bundled proton/nmrshiftdb2 carbon data); in-house Python/RDKit proton refinement. Local 1H/13C shifts; limited coverage and approximate proton environments.Source
- Yes, according to the manual: Built-in additive ¹H/¹³C predictions; backend required. Opens the cited page.KendrawUses In-house Python additive 1H/13C predictor; RDKit native Python bindings for molecular analysis. Built-in additive ¹H/¹³C predictions; backend required.Source
- Yes, according to the manual: Approximate predictions; 13C remains experimental. Opens the cited page.ChemlioraUses In-house (JavaScript shift rules, regression models and spectrum synthesis); OpenChemLib JS (JavaScript molecular preprocessing). Approximate predictions; 13C remains experimental.Source
- Yes, according to the manual: Heuristic 1H and 13C predictions intended for teaching. Opens the cited page.BondForgeUses In-house (Python heuristic predictor). Heuristic 1H and 13C predictions intended for teaching.Source
- Yes, according to the manual: Proton and carbon-13 prediction through iChemLabs Cloud Services. Opens the cited page.ChemDoodle Web ComponentsUses ChemDoodle Java API (remote iChemLabs CloudServices; simulate1HNMR and simulate13CNMR). Proton and carbon-13 prediction through iChemLabs Cloud Services.Source
- Yes, according to the manual: Requires NMR Predictor (nmrshiftdb2); coverage depends on reference data. Opens the cited page.MoleditPyUses Optional NMR Predictor (nmrshiftdb2) plugin (Python/RDKit; local reference matching); optional NMR Predictor (CASCADE) plugin (remote CASCADE web service). Requires NMR Predictor (nmrshiftdb2); coverage depends on reference data.Source
- Yes, tested by running it: Generated a proton NMR spectrum for a drawn bond. Opens the cited page.ChemSemaUses ChemSema NMR (bundled WebAssembly via JavaScript adapter). Generated a proton NMR spectrum for a drawn bond.Source
- Yes, according to the manual. Opens the cited page.XDrawChemUses Ported from Christoph Steinbeck's BremserOneSphereHOSECodePredictor (C++/Qt 13C); In-house (C++ 1H predictor). Source
- Yes, according to the manual: Predicts proton and carbon-13 shifts. Opens the cited page.ChemDoodle 2DPredicts proton and carbon-13 shifts.Source
- Yes, according to the manual: Predicts both proton and carbon-13 chemical shifts. Opens the cited page.Marvin Desktop Suite / MarvinSketchUses In-house Chemaxon NMR Predictor (local Java NMRCalculator). Predicts both proton and carbon-13 chemical shifts.Source
- Yes, according to the manual: Predicts proton and carbon-13 chemical shifts and spectra. Opens the cited page.ChemDraft (元素智研)Predicts proton and carbon-13 chemical shifts and spectra.Source
- Yes, according to the manual: Free: 10/day; Professional: unlimited. Opens the cited page.InDrawUses NMRNet++ (remote prediction service, /predict for proton and carbon shifts). Free: 10/day; Professional: unlimited.Source
- Partly: External Mnova/NMRdb prediction add-ins; supported nuclei unspecified. Opens the cited page.BIOVIA DrawUses Mnova (external-tool add-in) or NMRdb.org (remote-web-service add-in). External Mnova/NMRdb prediction add-ins; supported nuclei unspecified.Source
- Yes, according to the manual: 13C batch prediction in MineIt; vendor claim. Opens the cited page.ChemWindow (KnowItAll ChemWindow Edition)13C batch prediction in MineIt; vendor claim.Source
- Yes, according to the manual: Web only; unavailable in the desktop app. Opens the cited page.Zoho ChemStudioWeb only; unavailable in the desktop app.Source
- Yes, according to the manual: Windows 1H/13C shift summaries; vendor claim. Opens the cited page.ChemPencilWindows 1H/13C shift summaries; vendor claim.Source
- Yes, according to the manual: vendor claim; both 1H and 13C predictions. Opens the cited page.Marvin CloudUses In-house Marvin Web Services NMR predictor (remote Java service). vendor claim; both 1H and 13C predictions.Source
- Yes, according to the manual: Rule-based 1H and 13C predictions run in the cloud. Opens the cited page.ChemGraphic 2Rule-based 1H and 13C predictions run in the cloud.Source
Not available
- No: Provided by a separate Chempirical NMR predictor. Opens the cited page.CovalentProvided by a separate Chempirical NMR predictor.Source
- No: Prediction is explicitly unimplemented; peak import and manual annotation exist. Opens the cited page.Chematic DrawPrediction is explicitly unimplemented; peak import and manual annotation exist.Source
- No: Official comparison explicitly excludes NMR prediction. Opens the cited page.MolChartOfficial comparison explicitly excludes NMR prediction.Source
- No: NMR shift prediction is on the roadmap. Opens the cited page.MolCanvasNMR shift prediction is on the roadmap.Source
- No. Opens the cited page.WaveSpeed AI Chemical Structure DrawerSource
- No: Proton and carbon NMR prediction remain planned. Opens the cited page.ChemifreeProton and carbon NMR prediction remain planned.Source
- No: NMR menu calls an always-null extension context; predictor is unwired. Opens the cited page.LabCanvas Figure Editor / MolDrawNMR menu calls an always-null extension context; predictor is unwired.Source
- No: No NMR spectrum simulation. Opens the cited page.ChemStitchNo NMR spectrum simulation.Source
- No: Explicitly excluded from this edition. Opens the cited page.Elk_Draw RDKitExplicitly excluded from this edition.Source
Not established (90)
ChemThisTry, Molecule Lab (The Freshman Mole), FreeChemDraw, BoltzDraw, Molbrett, Zeanium Molecule Drawer, Sciformation VectorMol, Chemeditor (Chemrise), ChemCanvas, MolView.com, Ketcher, AI Chemical Drawing (CubicZnS), OpenReactions, PyChem-Pro, chemfig, Molecule Builder (OvOHongYu), KetchDraw, Chemvas, Schrödinger Sketcher, Molsketch, Chemable, cDraw, BondCraft, JChemPaint, Molsoft HTML5 Molecule Editor, Molecule Clipboard, MolGLideX, SketchScape, Structura (chem-structura), OpenChemLib JS editor, MolSketch, Dotmatics Elemental / Elemental Draw, SketchEl 2, Kekule.js, SketchEl, JSME Molecule Editor, RadSketch, Ketcherails (ketcher-rails), Butlerov, schematic, ChemMD, WebMolKit, rdEditor, ChemCanvasJS, Chemical Structure Editor (CSE), Kemia, JMolDraw, MolTouch, Chemeditor (Chemie-Lernprogramme), SketChem, vue-chemdraw (0chem), ChemWriter, MCDL Java Chemical Structure Editor, Glass, molsketch-cljs, MolPad, BKChem Python 3 Modernized, Marvin JS, BKChem, Chemistry Draw, GChemPaint, KingDraw, ACD/ChemSketch, Ferrum Chemical Forge, Chem4Word, AtomLens, Chemtool, Lhendraw, JSDraw, ChemCAD, MoleculeSketch, FX ChemStruct / FX Draw Chemical Structures, Chemistry 4-D Draw, BondDraw, EasyChem, MolSketchGo, MyChemise, CyBy-Draw, Chem+ Molecular Structure Editor, MolPrime+, MolGenDraw, Chirys Draw, ChemScribble, Chem Sketcher (Non_REM.Persona Laboratory), Structo, Chemograph Plus, alvaSketcher, moled, ChemWorks, Molecule