chematic
Practical molecular workflows and notes on how chematic is built and checked.
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Articles found: 13
How can water and CO₂ clusters form peroxide bonds? Explore the icy-moon chemistry study, inspect O–O bonds in an interactive molecular viewer, and convert VUV photon energy to wavelength.
Carry S and R configurations from SMILES into MOL files. Explore chematic v1.1.7's sulfur stereochemistry and 3D reading improvements with an interactive sulfoxide example.
Turn a compound list into TPSA values and a NumPy Morgan fingerprint matrix. Includes a same-input comparison of published chematic 1.1.3, 1.1.4, and RDKit 2026.09.1 on 2,000 structures.
Learn how the Soai reaction amplifies chirality through asymmetric autocatalysis. Change R/S ratios in an interactive model and run the Python examples with chematic.
Keep two allene stereoisomers distinct through SMILES parsing, canonical writing, and reparsing. Includes a comparison with RDKit 2026.09.1 and a runnable v1.1.3 example.
A three-record example of how chematic keeps input indexes and source SMILES alongside results, making review and reprocessing easier.
Search a SMILES CSV with two explicit SMARTS patterns and keep the matches beside compound IDs. Includes a sample, Python script, and checked output.
Export spreadsheet SMILES to SDF while preserving compound IDs, names, and source SMILES. Includes a script, example files, and a readback check.
EEM charges sum to −1 for OH⁻ and +1 for NH₄⁺ in chematic v1.1.3. See the same-coordinate comparison with RDKit 2026.09.1, implementation, and runnable script.
Calculate formula and molecular weight for each SMILES while retaining compound IDs. Includes a sample, Python script, and output CSV.
Use Local Compound Explorer to review structures, filter by molecular properties, and export a CSV while keeping compound data on your device.
Draw a structure, save its SVG, and insert it into PowerPoint. An aspirin example connects the image to its source SMILES.
A sodium-acetate example connects the source structure, selected transformations, and resulting representation through a per-stage report.
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