ciffy 0.8.0

Fast mmCIF parser for structural biology

Overview

ciffy is a fast CIF file parser for molecular structures, with a C backend and Python interface. It supports both NumPy and PyTorch backends for array operations.

Performance

ciffy is 50-90x faster than BioPython and Biotite for parsing CIF files:

Structure	Atoms	ciffy	BioPython	Biotite
3SKW	2,874	0.47 ms	31 ms (66x)	28 ms (59x)
9GCM	4,466	0.71 ms	40 ms (56x)	36 ms (51x)
9MDS	102,216	14 ms	1266 ms (93x)	911 ms (67x)

_{Benchmarked on Apple M1 Max. Run python tests/profile.py to reproduce.}

Installation

From PyPI

pip install ciffy

From Source

git clone https://github.com/hmblair/ciffy.git
cd ciffy
pip install -r requirements.txt
pip install -e .

Backends

ciffy supports two array backends:

• NumPy: Lightweight, no additional dependencies required
• PyTorch: For GPU support (CUDA/MPS) and integration with deep learning workflows

Specify the backend when loading structures:

import ciffy

# Load with NumPy backend (recommended for general use)
polymer = ciffy.load("structure.cif", backend="numpy")

# Load with PyTorch backend (for deep learning workflows)
polymer = ciffy.load("structure.cif", backend="torch")

Polymers can be converted between backends:

# Convert to PyTorch tensors
torch_polymer = polymer.torch()

# Convert to NumPy arrays
numpy_polymer = polymer.numpy()

For PyTorch, move tensors to GPU:

# Move to CUDA
polymer_gpu = polymer.torch().to("cuda")

# Move to Apple Silicon (MPS)
polymer_mps = polymer.torch().to("mps")

Note: The default backend is "numpy" as of v0.6.0. Specify the backend explicitly for clarity.

Usage

import ciffy

# Load a structure from a CIF file
polymer = ciffy.load("structure.cif", backend="numpy")

# Basic information
print(polymer)  # Summary of chains, residues, atoms

# Access coordinates and properties
coords = polymer.coordinates      # (N, 3) array/tensor
atoms = polymer.atoms             # (N,) array/tensor of atom types
sequence = polymer.str()          # Sequence string

# Geometric operations
centered, means = polymer.center(ciffy.MOLECULE)
aligned, Q = polymer.align(ciffy.CHAIN)
distances = polymer.pd(ciffy.RESIDUE)

# Selection
rna_chains = polymer.subset(ciffy.RNA)
backbone = polymer.backbone()

# Molecule type per chain (parsed from CIF _entity_poly block)
mol_types = polymer.molecule_type  # Array of Molecule enum values

# Iterate over chains
for chain in polymer.chains(ciffy.RNA):
    print(chain.id(), chain.str())

# Compute RMSD between structures
rmsd = ciffy.rmsd(polymer1, polymer2, ciffy.MOLECULE)

Saving Structures

# Save to CIF format (supports all molecule types)
polymer.write("output.cif")

# Save only polymer atoms (excludes water, ions, ligands)
polymer.poly().write("polymer_only.cif")

Command Line Interface

# View structure summary
ciffy structure.cif

# Show sequences per chain
ciffy structure.cif --sequence

# Multiple files
ciffy file1.cif file2.cif

Example output:

PDB 9GCM (numpy)
──────────────────────
   Type     Res  Atoms
A  RNA      135   1413
B  PROTEIN  132   1032
C  PROTEIN  246   1261
D  PROTEIN  485    760
──────────────────────
            998   4466

Module Structure

ciffy/
├── backend/        # NumPy/PyTorch abstraction layer
├── types/          # Scale, Molecule enums
├── biochemistry/   # Element, Residue, nucleotide definitions
├── operations/     # Reduction, alignment operations
├── io/             # File loading and writing
└── utils/          # Helper functions and base classes

Testing

pip install pytest
pytest tests/