QM Input Generator

Overview

Generate RDKit 3D geometries plus ORCA/Gaussian/xTB input files with method, basis, charge, and multiplicity. It is in the Spectra & Analysis category and is intended to support compound confirmation, chromatographic method planning, and first-pass spectral interpretation.

When To Use It

• You need a focused workflow for qm input generator without leaving ChemistryAtlas.
• You want a result that can be saved, shared, or chained into another chemistry app.
• You want the calculation assumptions and limitations visible next to the output.

Inputs

• text - Chemistry input - type: textarea - Use formulas, names, SMILES-like text, reactions, or key=value options. Heavier engines will plug into this same app surface.

Recommended Workflow

• Provide the molecule, formula, peak list, chromatographic conditions, or instrument context; compare predicted features against measured data; then export the explanation and candidate table.
• Start with the smallest representative input, confirm the parser understood it, then scale to a larger list or workflow.
• Save the generated report when the result will feed a notebook entry, route review, model comparison, or team discussion.

Outputs

• A Markdown-style chemistry report with parsed inputs, assumptions, and calculated or predicted results.
• Structured tables when the app returns multiple compounds, reagents, routes, peaks, candidates, or model rows.
• Warnings, fallback notes, and sidecar availability messages when a specialized engine is not installed or not reachable.

Method And Backend Notes

This app has a runnable ChemistryAtlas backend path. Backend type: utility. ChemistryAtlas roadmap MVP: runnable report now; specialist cheminformatics/model backend plugs into this app surface next. For production model use, keep ChemProp, MolPAL, and related engines in sidecar environments and record the model version, training set, and applicability domain.

How To Interpret Results

• Use predictions as confirmation aids, not as replacements for calibrated instrument software, standards, or expert spectral assignment.
• Compare results across related molecules, controls, blanks, literature examples, or known reactions whenever possible.
• For decisions that affect safety, synthesis scale-up, biological testing, purchasing, or publication, verify with primary data and expert review.

Example Input

aspirin
engine=orca
method=B3LYP
basis=def2-SVP

Common Checks Before Acting

• Confirm names, salts, stereochemistry, tautomers, protonation state, and hydration state.
• Check units, concentrations, equivalent definitions, and significant figures.
• Record external database versions, model versions, sidecar availability, and any manual edits made after the app output.

Related Apps

• Exact Mass / Isotope Pattern (exact-mass-isotope)
• 1H / 13C NMR Predictor (nmr-predictor)
• MS Fragmentation Predictor (ms-fragmentation-predictor)
• Spectroscopy Predictor (spectroscopy-predictor)
• Chromatography Method / Retention Helper (chromatography-retention-helper)

Acknowledgements And Validation

• ChemistryAtlas documentation and UI were prepared for chemistry discovery workflows.
• Where available, calculations may use open-source cheminformatics, reaction-informatics, spectra, docking, or machine-learning engines such as RDKit-family tooling, ASKCOS-style sidecars, ChemProp, ms-pred/ICEBERG, PyScreener, and MolPAL.
• Always verify important results against primary literature, official SDS records, instrument software, validated models, and local laboratory procedures.