Compare predictions to compound (chamois compare)

usage: chamois compare [-h] -i INPUT [-m MODEL] -q QUERIES [-o OUTPUT]
                       [-d DISTANCE_MATRIX] [--rank RANK] [--render]

Named Arguments

-m, --model

The path to an alternative model used for predicting classes.

Input

Mandatory input files required by the command.

-i, --input

The chemical classes predicted by CHAMOIS for BGCs.

-q, --query

The compounds to search in the predictions, as a SMILES, InChi, or InChiKey.

Output

Parameters for controlling command output.

-o, --output

The path where to write the catalog search results in TSV format.

-d, --distance-matrix

The path where to write the generated pairwise distance matrix.

--rank

The maximum search rank to record in the table output.

Default: 10

--render

Display best match for each query.

Default: False