autofragment.io.readers

Molecular structure file readers for AutoFragment.

This module provides readers for various molecular file formats: - PDB: Protein Data Bank format with CONECT records - MOL2: Tripos MOL2 format with atom types - SDF: MDL Structure Data File (V2000 and V3000) - QCSchema: MolSSI standard JSON format - GAMESS: GAMESS-US input file format - Psi4: Psi4 input file format - Q-Chem: Q-Chem input file format - ORCA: ORCA input file format - VASP: VASP POSCAR/CONTCAR format - CIF: Crystallographic Information File - NWChem: NWChem input file format

Modules

base	Base utilities for streaming readers.
cif	CIF (Crystallographic Information File) reader.
mol2	Tripos MOL2 file reader.
pdb	PDB (Protein Data Bank) file reader.
qc_inputs	Quantum chemistry program input file parsers.
qcschema	QCSchema JSON file reader.
sdf	SDF/MOL file reader (MDL format).
vasp	VASP POSCAR/CONTCAR file reader.