`molprop-sketch`

Generates 2D structure depictions (SVG/PNG) from a results CSV and can write a simple HTML index for browsing. This is designed to work directly on calculator outputs and prefers the best available SMILES column (often Calc_Canonical_SMILES).

calc-v4 calc-v5 prep analyze report sketch series picklists similarity featurize retro schema

Typical usage

molprop-sketch results.csv --outdir sketches --html

Compare views

When available, can render multiple “views” (input/prepared/calc/protomer) for side-by-side inspection.

molprop-sketch results.csv --outdir sketches_compare --compare --html

Tip: use with picklists

The picklist generator can optionally copy/embed sketch assets into its HTML output, producing a portable triage site.

# first generate sketches
molprop-sketch results.csv --outdir sketches_compare --compare --html

# then embed into picklists HTML
molprop-picklists results.csv --html --sketch-dir sketches_compare --structure-views calc --structure-formats svg