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FUNCTION · v0.9.1
charges_from_pqr
Match PQR charges to the protein’s atom identities.
from proteinmotion import charges_from_pqrSignature
charges_from_pqr(protein, path, *, allow_extra=False)Parameters
| Parameter | Default | Description |
|---|---|---|
protein | Required | Protein object to read or animate. |
path | Required | Input or output file path, as specified by the operation. |
allow_extrakeyword only | False | Permit additional PQR records after every protein atom has an exact match. |
Returns: Float array with one charge per protein atom, in elementary charge units.
Notes
Matching uses exact chain, residue number, insertion code, residue name, and atom name. Missing or duplicate records raise ValueError. allow_extra=True permits unmatched PQR atoms after every protein atom has a charge.