Experimental Analysis Commands: exp
bohr exp provides PXRD, NMR, and electron microscopy analysis tools.
Commands
| Command | Usage | Description |
|---|---|---|
ems | bohr exp ems [flags] | Analyze particles in an electron microscopy image. |
nmr | bohr exp nmr [flags] | Search, predict, or reverse-predict NMR spectra. |
pxrd | bohr exp pxrd [command] | Call the authenticated Open Platform PXRD API. |
For subcommands inside a command group, run bohr exp <group> --help.
Common parameters
| Parameter | Description |
|---|---|
--output-dir <dir> | PXRD output directory |
--input <file> | PXRD pattern file |
--cif <file.cif> | Crystal structure used for simulation or comparison |
--top-n <number> | Maximum identified PXRD candidates, default 5 |
--task <predict\|search\|reverse-predict> | NMR task type |
--smiles <value> | Molecular SMILES input for NMR prediction |
--image <file> | Electron microscopy image |
Examples
bohr exp pxrd parse --input ./pattern.xy --output-dir ./pxrd-result
bohr exp pxrd simulate --cif ./model.cif --output-dir ./pxrd-result
bohr exp nmr --task predict --smiles CCO
bohr exp ems --image ./sem-image.png
PXRD commands write result artifacts into --output-dir. EMS accepts PNG, JPEG, and TIFF images up to 20 MiB.