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.
Install
# from GitHub (first run asks for allowBuilds approval — follow the hint, retry)
dsh plugin --profile web add github:Yijian-quiet/dsh-mol#path:/dsh-ui
Any plugin you install runs third-party code with your own permissions — it can read your files, use your credentials, and reach the network, and tool approvals don’t sandbox it. GitHub-sourced plugins also run build scripts at install time — pnpm blocks those until you allow them, so an install can stop with ERR_PNPM_GIT_DEP_PREPARE_NOT_ALLOWED or ERR_PNPM_IGNORED_BUILDS; dsh prints the exact key to add under allowBuilds in your profile’s pnpm-workspace.yaml, and the install works on the next run. Allowing a build is a trust decision: only install sources you trust, and pin a commit (github:owner/repo#sha).
Links
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