Skip to main content

Load PDB files into rdkit with nonstandard residues

Project description

Logo build coverage

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

# 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])

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

pdbinf-0.0.4.tar.gz (131.1 kB view hashes)

Uploaded Source

Built Distribution

pdbinf-0.0.4-py3-none-any.whl (139.6 kB view hashes)

Uploaded Python 3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page