Python Script Sandbox

Short Python analyses of your own results, for the questions no catalog tool answers directly: count the docked poses that keep a salt bridge, plot pIC50 against cLogP, cluster a SMILES list and pick medoids. Each script runs in isolation with no network access, reads the files you choose and writes tables, structures and figures.

Ask the Assistant for the analysis. It writes a short, commented script and shows it to you in full; nothing runs until you approve it. Results are labelled as computed by your script.

Open the Assistant

Things to ask for

  • Count the docked poses from my last docking run that keep a salt bridge to Asp86.
  • Plot pIC50 against cLogP for the table I attached and fit a line.
  • Cluster the SMILES I attached at Tanimoto 0.6 and list the medoids.

What a script can use

Python 3.12 with RDKit, pandas, NumPy, SciPy, scikit-learn, matplotlib, openpyxl. There is no network and no package installs.

  • Up to 10 of your files from the conversation, 100 MB in total, read-only.
  • Up to 50 output files and 50 MB: CSV or TSV tables, SDF or SMILES molecules, PDB structures, PNG or SVG figures.
  • 2 vCPU and 4 GB of memory; a timeout from 10 to 600 seconds, billed by actual runtime.
  • Structures in the inputs and outputs are screened for controlled substances.