# CMXFlow

> Use this tool when you need to construct and optimize cheminformatics workflows, solving problems such as molecular sourcing and docking by providing a library of composable building blocks with tunable parameters and parallel execution capabilities. It takes in molecular data and workflow configurations as inputs and outputs optimized workflows and molecular insights. Ideal for use cases involving computationally intensive cheminformatics tasks, such as conformer generation and Bayesian optimization.

Canonical page: https://skillsregistry.net/skills/b-shields-cmxflow  
JSON: https://api.skillsregistry.net/v1/skills/b-shields-cmxflow

## Description

CMXFlow provides a library of composable building blocks for constructing cheminformatics workflows, covering molecular sourcing, transformation, filtering, clustering, scoring, and docking. Pipelines are tunable end-to-end using Bayesian optimization via Optuna and support parallel execution for computationally intensive tasks like conformer generation.

## Trust

- **Trust score (0–1):** 0.54
- **Verification tier:** scanned
- **Last scanned:** 2026-09-01

## Facts

- **Version:** 1.0.0
- **Skill type:** atomic
- **Execution layer:** mcp-remote
- **Runtime environment:** api
- **Category:** devops-ci
- **Updated:** 2026-09-01

## Source

- **Source listing:** [PulseMCP](https://www.pulsemcp.com/servers/b-shields-cmxflow)
- **Repository:** <https://github.com/b-shields/cmxflow>

## Use it

Resolve this record through the SkillsRegistry MCP server (no auth, read-only):

```
claude mcp add --transport http --scope user skillsregistry https://api.skillsregistry.net/mcp
```

```json
{
  "jsonrpc": "2.0",
  "id": 1,
  "method": "tools/call",
  "params": {
    "name": "get_skill",
    "arguments": {
      "slug": "b-shields-cmxflow"
    }
  }
}
```

REST: `GET https://api.skillsregistry.net/v1/skills/b-shields-cmxflow` · pull for local use: `GET https://api.skillsregistry.net/v1/skills/b-shields-cmxflow/pull`

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SkillsRegistry indexes agent skills from public registries and GitHub. Skills we have analysed are scanned with Circle-IR and scored on six dimensions; each listing states its scan coverage. More: https://skillsregistry.net/llms.txt