CLI Reference

lcmd-db

LCMD-DB — Python client for the LCMD molecular database.

Usage

lcmd-db [OPTIONS] COMMAND [ARGS]...

Options

--version

Show the version and exit.

--base-url <base_url>

Override the API base URL.

--cache-dir <cache_dir>

Override the cache directory.

Environment variables

LCMD_DB_BASE_URL

Provide a default for --base-url

LCMD_DB_CACHE_DIR

Provide a default for --cache-dir

download

Download a dataset to the local cache.

Examples:

lcmd-db download qm9

lcmd-db download qm9 –include molecules –include structures

lcmd-db download qm9 -f csv –force

Usage

lcmd-db download [OPTIONS] SUBSET

Options

--include <include>

Entity types to include.

Options:

molecules | reactions | fragments | structures

-f, --format <data_format>

Data format.

Options:

csv | tsv | xlsx | parquet | json

--force

Force re-download even if cached.

Arguments

SUBSET

Required argument

schema

Show property schema for a dataset.

Examples:

lcmd-db schema qm9

lcmd-db schema qm9 –entity-type reactions

Usage

lcmd-db schema [OPTIONS] SUBSET

Options

--entity-type <entity_type>

Entity type.

Options:

molecules | reactions | fragments

Arguments

SUBSET

Required argument

stubs

Manage type stubs for IDE autocomplete.

Usage

lcmd-db stubs [OPTIONS] COMMAND [ARGS]...

generate

Generate a typed Python module for a dataset.

Fetches property schemas from the API and produces a module with TypedDicts, typed entity classes, and a typed load() function.

Examples:

lcmd-db stubs generate qm9

lcmd-db stubs generate qm9 -o ./types/

lcmd-db stubs generate qm9 –entity-types molecules

Usage

lcmd-db stubs generate [OPTIONS] SUBSET

Options

-o, --output-dir <output_dir>

Output directory (default: lcmd_db/subsets/ inside the installed package).

--entity-types <entity_types>

Entity types to include (default: all available).

Options:

molecules | reactions | fragments

Arguments

SUBSET

Required argument

sync

Regenerate type stubs from cached metadata.

Scans all downloaded datasets and rebuilds overload stubs and per-subset typed modules so your IDE picks up autocomplete.

Usage

lcmd-db stubs sync [OPTIONS]

cache

Manage the local download cache.

Usage

lcmd-db cache [OPTIONS] COMMAND [ARGS]...

clear

Clear cached downloads.

If SUBSET is given, only that subset’s cache is cleared. Otherwise the entire cache is wiped.

Examples:

lcmd-db cache clear

lcmd-db cache clear qm9

Usage

lcmd-db cache clear [OPTIONS] [SUBSET]

Arguments

SUBSET

Optional argument

dir

Show the cache directory path.

Usage

lcmd-db cache dir [OPTIONS]

list

List cached datasets with their entity types and property counts.

Usage

lcmd-db cache list [OPTIONS]