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数据与复现蛋白结构与设计K-Dense-AI/claude-scientific-skills数据与复现
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Rowan

维护者 K-Dense Inc. · 最近更新 2026年4月1日

Rowan is a cloud-based computational chemistry platform that provides programmatic access to quantum chemistry workflows through a Python API. It enables automation of complex molecular simulations without requiring local computational resources or expertise in multiple quantum chemistry packages. **Key Capabilities:** - Molecular property prediction (pKa, redox potential, solubility, ADMET-Tox) - Geometry optimi.

Claude Code分析处理复现实验rowanchemistrypackagecheminformatics & drug discovery

原始来源

K-Dense-AI/claude-scientific-skills

https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/rowan

维护者
K-Dense Inc.
许可
Proprietary (API key required)
最近更新
2026年4月1日

技能摘要

来自 SKILL.md 的关键信息

2 min

核心说明

  • Molecular property prediction (pKa，redox potential，solubility，ADMET-Tox)。
  • Geometry optimization 、 conformer searching。
  • Protein-ligand docking ，支持 AutoDock Vina。
  • AI-powered protein cofolding ，支持 Chai-1 、 Boltz models。
  • 访问 to DFT，semiempirical，、 neural network potential methods。

原始文档

SKILL.md 摘录

Authentication

Generate an API key at labs.rowansci.com/account/api-keys.

Option 1: Direct assignment

Option 2: Environment variable (recommended)

The API key is automatically read from ROWAN_API_KEY on module import.

1. pKa Prediction

Calculate the acid dissociation constant for molecules:

import rowan
import stjames

## Create molecule from SMILES

mol = stjames.Molecule.from_smiles("c1ccccc1O")  # Phenol

适用场景

  • 适合在tasks involve quantum chemistry calculations，molecular property prediction，DFT 或 semiempirical methods，neural network potentials (AIMNet2)，protein-ligand binding predictions，或 automated computational chemistry pipelines时使用。

不适用场景

  • Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。

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