chemistry_molecular_formats

This reference covers file formats commonly used in computational chemistry, cheminformatics, molecular modeling, and related fields.

Skills
Scientific
2

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mkdir -p .claude/skills/chemistry-molecular-formats && curl -fsSL https://doutorai.pt/data/lib/skills__chemistry-molecular-formats.md -o .claude/skills/chemistry-molecular-formats/SKILL.md

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Content

# Chemistry and Molecular File Formats Reference

This reference covers file formats commonly used in computational chemistry, cheminformatics, molecular modeling, and related fields.

## Structure File Formats

### .pdb - Protein Data Bank
**Description:** Standard format for 3D structures of biological macromolecules
**Typical Data:** Atomic coordinates, residue information, secondary structure, crystal structure data
**Use Cases:** Protein structure analysis, molecular visualization, docking studies
**Python Libraries:**
- `Biopython`: `Bio.PDB`
- `MDAnalysis`: `MDAnalysis.Universe('file.pd

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