chemical-file-converter
OfficialEffortlessly convert chemical file formats.
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Manual conversion between multiple chemical file formats is tedious and error-prone, slowing data curation and analysis workflows.
Core Features & Use Cases
- Supports interconversion between XYZ, Gaussian input (.gjf/.com), MDL Molfile (.mol), Structure Data (.sdf/.sd), PDB, Tripos Mol2 (.mol2), SMILES (.smi/.smiles), CML and MOPAC formats.
- Batch and single-file conversions via command-line, with optional Gaussian parameter customization and built-in fallback to Open Babel or RDKit.
- Real-world use: normalize chemical datasets for QSAR modeling or molecular docking pipelines by converting all files to a common format.
Quick Start
Convert a single file such as molecule.xyz to molecule.gjf using the default Gaussian settings.
Dependency Matrix
Required Modules
rdkitopenbabelase
Components
scripts
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: chemical-file-converter Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#chemical-file-converter Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 510,000+ vetted skills library on demand.