Getting Started — FluxMateria

Quick start

The fastest path from "I have molecules" to "I have results."

1

Open a module

Choose ADMET, Materials, or another module from the platform dashboard.

2

Enter input

Paste a SMILES string, upload an SDF file, or drop a CSV batch.

3

Review results

Check predictions with confidence indicators. Export a decision packet.

Input formats

SMILES strings

The most common input format. Paste directly or include in batch files.

                    CC(=O)Nc1ccc(O)cc1    # Acetaminophen

                    c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34    # Pyrene

Standard SMILES notation. Canonical or isomeric SMILES accepted. Stereochemistry preserved when specified.

SDF / MOL files

Upload structure files directly. Multi-molecule SDF files supported for batch processing.

✓ V2000 and V3000 MOL formats
✓ Multi-molecule SDF with $$$$ delimiters
✓ 2D or 3D coordinates (3D preferred for some endpoints)

Batch CSV

Screen entire libraries in one upload. One molecule per row.

                    smiles,name

                    CC(=O)Nc1ccc(O)cc1,Acetaminophen

                    CC(=O)OC1=CC=CC=C1C(O)=O,Aspirin

                    CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O,Testosterone

Required column: smiles. Optional: name, id, or any metadata columns (passed through to output).

Material compositions

For the Materials module. Enter chemical formulas or element-stoichiometry pairs.

                    GaAs

                    Si

                    Cd0.5Zn0.5Te

Standard chemical formulas. 73 elements supported (H through Bi, excluding lanthanides).

Output formats

Every FluxMateria run produces exportable results. Choose the format that fits your downstream workflow.

CSV / TSV

Tabular results with one row per molecule/material. Includes all predicted properties, confidence levels, and pass/fail flags. Opens directly in Excel, Spotfire, or any data tool.

JSON

Structured output for programmatic integration. Includes nested property objects, confidence metadata, and methodology identifiers. Ideal for pipeline automation.

SDF with annotations

Original structures with FluxMateria predictions stored as SD data fields. Compatible with chemical drawing and visualization tools.

PDF decision packets

Formatted reports with comparison tables, confidence summaries, and full methodology provenance. Designed for stakeholder review and archival.

Example use cases

Screen a compound library for ADMET liabilities

Upload a CSV of 1,000+ SMILES. Run the full ADMET panel. Filter by hERG risk, solubility, and CYP inhibition. Export shortlisted candidates with confidence flags for the project team.

Learn more about Life Sciences workflows →

Find semiconductors with a target band gap

Use Inverse Search to define constraints (band gap 1.1–1.5 eV, thermal conductivity > 10 W/mK). Review ranked candidates. Export the Pareto-front shortlist for DFT follow-up.

Learn more about Materials Science workflows →

Predict reaction mechanisms before synthesis

Enter substrate, nucleophile, leaving group, and solvent. Get SN1/SN2/E1/E2 classification with activation barriers. Compare competing pathways to plan your synthesis route.

Learn more about Chemistry workflows →

Ready to try it?

Run the interactive demo or request pilot access to test with your own data.

Launch Demo Request Pilot Access