Metadata-Version: 2.1
Name: pdbinf
Version: 0.0.4
Summary: Load PDB files into rdkit with nonstandard residues
Author-email: Richard J Gowers <richardjgowers@gmail.com>
Project-URL: Homepage, https://github.com/OpenFreeEnergy/pdbinf
Project-URL: Bug Tracker, https://github.com/OpenFreeEnergy/pdbinf/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Provides-Extra: tests
License-File: LICENSE

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PDBInf allows you to read PDB files using RDKit and assign bond orders from .cif (PDBx) template files.

```python
# provide a PDBx defining the TPO nonstandard residue
nonstandard_residues = gemmi.cif.read('./tpo.cif')

# load a PDB file using the built-in standard amino acid doc and providing information on the nonstandard residues
pdbinf.load_pdb_file('./tpo.pdb', templates=[pdbinf.STANDARD_AA_DOC, nonstandard_residues])

```
