Cheminformatics Toolkits
Research skill, available on Zeplik
Cheminformatics Toolkits is a ready-to-run research skill on Zeplik. Cheminformatics and molecular modeling — RDKit/Datamol molecular handling, DeepChem molecular ML, COBRApy metabolic modeling, Pymatgen materials, matchms/pyOpenMS mass spectrometry. Ask in plain language and Zeplik applies the skill's method for you inside the conversation, on whichever AI model you prefer.
The Cheminformatics Toolkits skill loads automatically when your request matches it, or you can invoke it directly by typing /cheminformatics-toolkits in any chat. It works with attachments, connectors, and any model that supports the task, so you get the same expert method every time without setting anything up.
What the Cheminformatics Toolkits skill can do
- Route molecular, materials, or mass-spec requests to the right toolkit
- Generate runnable RDKit and Datamol code for molecule handling and analysis
- Build metabolic models and molecular ML pipelines with COBRApy and DeepChem
- Analyze mass spectrometry and materials data via matchms, pyOpenMS, and Pymatgen
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Pick a prompt to open it in the Zeplik app. If you are not signed in yet, your prompt is waiting for you the moment you do.
How the Cheminformatics Toolkits skill works
/cheminformatics-toolkits
Umbrella for cheminformatics toolkits. The user has molecular, materials, or mass-spec data; identify the domain and library, then deliver runnable analysis code plus a rationale. For sequencing/genomics route to genomics-toolkits.
Dispatch table
Pick the reference file(s) that match the request, read them, then answer. Read at most 2-3 files per turn.
| Topic | Read |
|---|---|
| Constraint-based metabolic modeling (COBRA). | references/cobrapy.md |
| Pythonic wrapper around RDKit with simplified interface and sensible defaults. | references/datamol.md |
| Molecular machine learning toolkit. | references/deepchem.md |
| Mass spectrometry analysis. | references/matchms.md |
| Materials science toolkit. | references/pymatgen.md |
| Python interface to OpenMS for mass spectrometry data analysis. | references/pyopenms.md |
| Cheminformatics toolkit for fine-grained molecular control. | references/rdkit.md |
How to work
- Identify which leaf topic the request maps to from the dispatch table above; establish the concrete inputs (language, dataset, framework, file format) and the goal. Ask for a missing detail rather than guessing.
- Read the matching reference file(s) before answering. Read at most 2-3 per turn.
- Deliver runnable artifacts — code, configs, specs — with a short rationale, matching the user's existing conventions when they paste code.
- Confirm any decision the source flags (versions, thresholds, tradeoffs) with the user instead of guessing.
Usage
/cheminformatics-toolkits $ARGUMENTS
How to use the Cheminformatics Toolkits skill
Sign in to Zeplik
Create a free Zeplik account or sign in. New accounts start with free credits, so you can try the Cheminformatics Toolkits skill right away.
Describe your research task
Ask in plain language, or type /cheminformatics-toolkits to invoke the skill directly. Zeplik recognizes the Cheminformatics Toolkits skill and applies its method.
Review and refine the result
Zeplik returns a clear, structured answer. Ask follow-ups in the same chat to refine it or take the next step.
Source and credit
- Author
- davila7 (D7 umbrella-consolidation)
- License
- MIT
Adapted from the open-source davila7/claude-code-templates project and tuned to run natively on Zeplik. View source on GitHub.
Frequently asked questions
- What is the Cheminformatics Toolkits skill?
- Cheminformatics Toolkits is a ready-to-run research skill on Zeplik. Cheminformatics and molecular modeling — RDKit/Datamol molecular handling, DeepChem molecular ML, COBRApy metabolic modeling, Pymatgen materials, matchms/pyOpenMS mass spectrometry. Ask in plain language and Zeplik applies the skill's method for you inside the conversation, on whichever AI model you prefer.
- How do I use Cheminformatics Toolkits on Zeplik?
- Sign in to Zeplik and ask in plain language, or type /cheminformatics-toolkits in any chat to invoke it directly. The skill applies its method and returns a result you can refine in the same conversation.
- Which AI model does the Cheminformatics Toolkits skill use?
- Any model you choose. Zeplik works across every model in one chat, so the Cheminformatics Toolkits skill runs on your preferred model for the task.
- Where does the Cheminformatics Toolkits skill come from?
- The Cheminformatics Toolkits skill is adapted from the open-source davila7/claude-code-templates project (MIT) and tuned to run natively on Zeplik. The original source is linked on this page.
- How much does the Cheminformatics Toolkits skill cost?
- Using the skill is free to start. You only spend Zeplik credits when the assistant runs, and new accounts begin with free credits.
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