dsh-mol#dsh-ui

A chemistry workbench panel in the DSH web UI. Draw structures on a Ketcher canvas (a script downloads the build; it renders locally in the browser with no backend), then compute on the current molecule with RDKit without calling a model — formula, molecular weight, exact mass, logP, TPSA, hydrogen-bond donors and acceptors, ring counts, Fsp3, stereocentres, Lipinski and Veber rule-by-rule checks, QED, PAINS/BRENK structural alerts and the Murcko scaffold, plus SMARTS substructure matching, fingerprint similarity, format conversion, standardisation and batch clean-up. A retrosynthesis tab talks to a pluggable backend (Retro* by default) over a single JSON-in/JSON-out process, and states what is missing when the backend is not installed instead of inventing a route. The calculations run in this repository's Python package (rdkit), which is installed with pip separately.