Quick Start:

Useful Tools

The module provides several command-line tools to work with chemical nomenclature and structures:

  • iupac2cheminfor: Extracts cheminformatic identifiers (such as InChIKey and SMILES strings) directly from IUPAC or common names.

    iupac2cheminfor 'water'

    Alternatively, specify an output file:

    iupac2cheminfor -n 'water' -o filename

    By default, the output is written to cheminfor.csv if no output is provided.

  • cheminfo2iupac: Converts a SMILES or InChIKey to its corresponding IUPAC name.

    cheminfo2iupac -n 'O' -o filename

  • struct2iupac: Extracts the IUPAC name and cheminformatic identifiers from a chemical structure file.

    struct2iupac XOWJUR.xyz

Training

To quickly train the model via the command line, use the train_bde CLI command. This command provides several helpful options to facilitate training:

train_bde -h

For an optimal search of command-line parameters using Optuna, run:

find_bde_parameters -h