Plugins

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.

Registers the dsh-mol stdio MCP server, built on RDKit with no network access, into a DSH profile. It exposes 12 tools: three-level SMILES validation with human-readable diagnostics and character positions, molecular properties, drug-likeness and structural alerts, structure rendering to PNG/SVG, multi-molecule grids, format conversion (SMILES, InChI, InChIKey, MOL, SDF, formula), standardisation with a per-step change log, deduplication, SMARTS substructure matching, fingerprint similarity, and batch clean-up that reports every rejected row. The patch only registers the server; the tools live in this repository's Python package and must be installed first — the README gives a `pip install` route and a from-source route, and until the package is on PyPI the from-source one is what works.