InternScience/ChemClaw

chem-data-extractor

Extract structured chemical compound characterization data from chemistry supplementary material documents (PDF/Markdown). 从化学论文补充材料(PDF/Markdown)中提取结构化化合物表征数据。 Use when Kimi needs to extract compound properties including NMR spectra, HRMS, HPLC data, melting…

Idioma do texto original: inglês

gjf-to-xyz

Convert Gaussian gjf input files to XYZ format. 将Gaussian gjf输入文件转换为XYZ格式。 Use when agent needs to convert molecular structure files from Gaussian input format (.gjf) to XYZ format for visualization or use with other computational chemistry software.…

Idioma do texto original: inglês

mineru-pdf-converter

Convert PDF files to Markdown using MinerU API. 使用MinerU API将PDF文件转换为Markdown格式。 Use when Kimi needs to extract structured text, images, tables, and formulas from PDF documents while preserving document layout and formatting. 适用于需要提取结构化文本、图片、表格和公式并保留文档布局的场景。…

Idioma do texto original: chinês

pdf-dft-extractor

Extract DFT calculation coordinates from PDF files and generate Gaussian gjf files. 从PDF文件中提取DFT计算坐标并生成Gaussian gjf输入文件。 Supports batch processing with separate output folders for each PDF. 支持批量处理，每个PDF单独生成输出文件夹。

Idioma do texto original: chinês

ms-spectra-simulation

Predict and visualize MS/MS spectra from a single SMILES using the fioRa online app. Use when the user wants a mass spectrum, MGF/MSP output, or a plotted stick spectrum from SMILES, with optional custom Name, precursor type, collision energy, and instrument…

Idioma do texto original: inglês

nmr-prediction

Predict liquid-phase ¹H and ¹³C NMR chemical shifts from a SMILES string using NMRNet (deep learning, SE(3)-Transformer). Outputs per-atom shift values (ppm) and Lorentzian-broadened spectrum PNG files.

Idioma do texto original: Vários idiomas

geometry-optimizer

使用半经验方法 (xTB) 对分子三维结构进行几何优化，支持 SMILES 自动转 3D、XYZ 文件输入，输出优化后坐标、能量、收敛状态。

Idioma do texto original: chinês

molecular-properties-predictor

预测小分子多种物化性质（沸点、折射率、密度、黏度、表面张力等），当前已真实接入 bamboo_mixer 单分子物性模型后端。

Idioma do texto original: chinês

pka-predictor

预测小分子的 pKa，支持 custom 启发式后端和 Uni-pKa 单文件权重后端（Bohrium notebook 路线）。

Idioma do texto original: chinês

surface-tension-predictor

基于 SMILES 提供与 surfactant（表面活性剂）任务相关的表面张力参考预测，支持 baseline 启发式后端与 public_joblib 公开模型参考后端。

Idioma do texto original: chinês

boron-nmr-predict

Predict 11B (boron-11) NMR chemical shift for boron-containing molecules using a local CPU inference pipeline. Use when the user asks to predict boron NMR or 11B chemical shift and provides a molecule such as a SMILES string. The skill can download model…

Idioma do texto original: inglês

ir-spectra-simulation

Compute and visualize IR Spectra from input SMILES or XYZ file with MLatom.

Idioma do texto original: inglês

md-vib-spectra-simulation

Compute vibrational spectra from MD trajectory — power spectrum (velocity autocorrelation) or IR (dipole autocorrelation) via MLatom.

Idioma do texto original: Vários idiomas

raman-spectra-simulation

Compute and visualize Raman Spectra from input SMILES or XYZ file with MLatom.

Idioma do texto original: inglês

uv-vis-spectrum-simulation

UV-Vis spectrum from SMILES via UV-adVISor (https://spectra.collaborationspharma.com/). Input SMILES, auto-fetch, plot PNG.

Idioma do texto original: Indeterminado

xrd-spectra-simulation

XRD spectrum from CIF structure file using pymatgen (Cu Kα).

Idioma do texto original: inglês

adme-prediction

ADME 性质预测工具。预测分子的吸收、分布、代谢、排泄性质，包括 Caco-2 通透性、PAMPA、HIA、Pgp 抑制、生物利用度、亲脂性等。使用 Morgan 指纹 + Random Forest/XGBoost。当用户提到 ADME 预测、药物性质、通透性、吸收、代谢等时触发。

Idioma do texto original: chinês

chemical-file-converter

化学文件格式转换工具。支持 .xyz, .gjf (Gaussian), .mol, .sdf, .pdb, .mol2 等格式互转。使用 Open Babel 或 RDKit 进行转换。当用户提供化学文件并要求转换格式、生成不同格式的文件、或提到文件转换时触发。

Idioma do texto original: chinês

iupac-to-smiles

将 IUPAC 化学名称转换为 SMILES 字符串。完全使用 OPSIN API，支持聚合物智能解析。

Idioma do texto original: chinês

literature-parsing

将 PDF 文献转换为 Markdown 文件，并提取所有图表图片。使用 MinerU (opendatalab) 进行工业级高质量解析。

Idioma do texto original: chinês

mol-2d-viewer

将 SMILES 或化学名称转换为分子 2D 结构图。支持普通分子和聚合物 2D 结构绘制。

Idioma do texto original: chinês

mol-3d-viewer

将 SMILES 或化学名称转换为分子 3D 结构。支持生成 SDF 文件、3D 分子图片和可交互 HTML 网页（可旋转观察）。

Idioma do texto original: chinês

mol-image-to-smiles

将分子结构图片转换为 SMILES 字符串。使用 DECIMER 和 MolNextR 模型进行图像识别。

Idioma do texto original: chinês

mol-paper-renderer

论文级分子渲染工具。使用 xyzrender 生成出版质量的 SVG、PNG、PDF 和 GIF 动画。支持过渡态、非共价相互作用、分子轨道、晶体结构等高级功能。

Idioma do texto original: chinês

reaction-data-extraction

从 PDF 文献中提取化学反应数据，特别是反应条件优化信息。支持提取反应物、产物、催化剂、溶剂、温度、时间、产率等，并输出结构化 CSV 文件。使用 MinerU + NLP + 规则匹配进行精确提取。

Idioma do texto original: chinês

smiles-to-iupac

将 SMILES 字符串转换为 IUPAC 化学名称。使用 PubChem、NCI/CADD、STOUT、RDKit-InChI 多种方法智能转换。

Idioma do texto original: chinês