ai-agent

AI4MolConformation-MD: Molecular Insights

Name: AI4MolConformation-MD: Molecular Insights
Author: AspirinCode

Get molecular conformations and dynamics for small molecules and more. For founders in bio and chem tech.

advanced⏱ 1-2 hours💵 Free

307 stars27 forksGuide quality 8/10 · reviewed Jul 2Updated 9/29/2026100% free · open source

What it is

Use AI to find different shapes and movements of tiny molecules like medications and proteins.

Real use case example

"A founder of a biotech startup wants to research a new antibiotic. They use AI4MolConformation-MD to generate different shapes and movements of the molecule, helping them understand how it interacts with other molecules in the body. They then use this information to design a more effective treatment."

Best insideClaude DesktopClaude CodeGemini Code Assist

When to use it

•When designing new molecules for drug discovery
•When simulating the behavior of molecules in different environments
•When analyzing protein-ligand interactions

Ready-to-paste prompt

To generate conformations for a small molecule, use the command `python generate_conformations.py --input aspirin.sdf --force_field opls --num_conformations 10`

Heads up: Make sure to have the necessary dependencies installed, including Python, RDKit, and the selected force field, and be aware that large simulations may require significant computational resources

Saves to your device

Use with Claude

New

Skip the builder — one click puts this in Claude, Cursor, Antigravity and more.

⚡ Runs out of the box

A prompt/skill package — nothing to install beyond adding it to your AI tool.

Try it instantly — no install

Claude Code

mkdir -p ~/.claude/skills/awesome-ai4molconformation-md && curl -fsSL https://workflowstacks.com/api/skills/awesome-ai4molconformation-md/claude-skill -o ~/.claude/skills/awesome-ai4molconformation-md/SKILL.md

Open in another AI app

Opens the app with this repo with the prompt ready to go — no copy-paste needed.

Connect the whole catalog (MCP)

claude mcp add --transport http workflowstacks https://workflowstacks.com/api/mcp

Adds a WorkflowStacks connector to Claude Code: search and load any skill here by chatting.

How AI4MolConformation-MD: Molecular Insights works

Codeflow

Free to inspect

AI4MolConformation-MD: Molecular Insights is a documents-only repository (1 doc file) — something you read, not something you run. There is nothing to install. Last commit this month, GPL-3.0 license.

Size

Documents only

1 document · ~1 h to skim

Setup

Nothing to install

A guide / curated list. Just read it and follow the links.

Runs on

Nowhere — you read it

A reading resource, not a program.

Where to start reading

1
README.md
Start here — what it does and how to install it

What's in each folder

figure/Folder2 files

READMEGPL-3.0 licenseUpdated this month

Use with Claude

New

Skip the builder — one click puts this in Claude, Cursor, Antigravity and more.

⚡ Runs out of the box

A prompt/skill package — nothing to install beyond adding it to your AI tool.

Try it instantly — no install

Claude Code

mkdir -p ~/.claude/skills/awesome-ai4molconformation-md && curl -fsSL https://workflowstacks.com/api/skills/awesome-ai4molconformation-md/claude-skill -o ~/.claude/skills/awesome-ai4molconformation-md/SKILL.md

Open in another AI app

Opens the app with this repo with the prompt ready to go — no copy-paste needed.

Connect the whole catalog (MCP)

claude mcp add --transport http workflowstacks https://workflowstacks.com/api/mcp

Adds a WorkflowStacks connector to Claude Code: search and load any skill here by chatting.

Quick Actions

Details

Creator

AspirinCode

Do this with a working workflow

Pages we wrote and tested that put a skill like this to work — importable n8n templates, outcome guides and Claude Desktop configs.

Outcome guide

Score your leads by ideal-customer fit

You describe your ideal customer once and keep leads in a Google Sheet. The workflow scores each 1–5 for fit with a one-line reason, so you sort and work the best first.