Crys vs MolVanilla

Crys-CAST brings crystal and molecular structure viewing, geometry analysis, and presentation tools to iPhone and iPad. OPEN AND EXPLORE Open CIF, XYZ, PDB, MOL, SDF, MOL2, and RES files from Files or other apps. Explore asymmetric units, unit cells, and supercells with ball-and-stick, Spacefill, coordination polyhedra, and thermal ellipsoids when suitable displacement data is available. Rotate, zoom, and view structures along crystallographic directions. MEASURE AND ANALYZE Inspect bond lengths, bond angles, and geometric hydrogen-bond candidates, grouped by type with clear symmetry details. Combine selected length, angle, and hydrogen-bond labels directly on the structure. Distinguish coordinate-calculated values from matching CIF-reported geometry, and export compact bond-length and bond-angle tables as TXT or Excel-compatible CSV. Explore simulated powder X-ray diffraction patterns, BFDH morphology, and geometric pore analysis. Display pore space alone or together with the crystal structure. BUILD YOUR COLLECTION Organize structures in My Database. Add files from History or import structure files and ZIP, RAR, or 7z archives into a chosen collection. Name entries, save viewing states, and export collections for reuse. CREATE PRESENTATION MATERIALS Save structure images and record GIF or MP4 animations with resolution and frame-rate presets and custom duration. Use automatic rotation or adjust the view while recording. Animation exports contain the structure viewer without interface controls or sound. MAKE THE VIEW YOUR OWN Use a consistent interface on iPhone and iPad, choose light or dark appearance, and customize backgrounds, unit-cell lines, axes, and scale bars. SCIENTIFIC SCOPE Calculated geometry, hydrogen-bond candidates, pore results, and other analyses depend on the input data and selected settings. They support visualization and interpretation but do not replace structure refinement or experimental validation. Missing hydrogen positions are not inferred. Actual recording frame rate depends on device performance and structure complexity.

MolVanilla is a chemical structure editor for iPhone and iPad. Build molecules with atoms, bonds, rings, functional groups, abbreviations, alkyl chains, and repeat units. View formula, molecular weight, exact mass, and isotope m/z. Export as SMILES, Molfile, or JSON. MolVanilla also includes structure cleanup, local saving, 3D viewing, property estimation, ¹H/¹³C NMR prediction, and MS fragment prediction.