qdx-py 0.14.0

Description:

qdxpy 0.14.0

QDX-py
Python bindings to qdx-commons, built with maturin / py03.
NAME
qdx_py - QDX-Common utilities for python

PACKAGE CONTENTS
qdx_py

FUNCTIONS
concat(conformer_1_contents, conformer_2_contents)
Takes two conformer json strings and concatenates them

conformer_to_pdb(conformer_contents)
Returns the pdb string for a qdx conformer json string

conformer_to_sdf(conformer_contents)

drop_amino_acids(conformer_contents, amino_acids_to_drop)
Drops amino acids from a conformer json string

drop_residues(conformer_contents, residues_to_drop)
Drops residues from a conformer json string

formal_charge(conformer_contents, missing_atom_strictness)
Charges standard amino acids given a conformer json string,

fragment(conformer_contents, missing_atom_strictness, backbone_steps, terminal_fragment_sidechain_size=None)
Fragments a conformer, updating the fragment formal charges based on existing atom charges

fragment_by_label(conformer_contents, missing_atom_strictness)
Fragments a conformer by atom labels, updating the fragment formal charges based on existing atom charges

fragment_legacy(conformer_contents, bond_length_tolerance, backbone_steps, terminal_fragment_sidechain_size=None)
Fragments a conformer, using distance based bond inference instead of pattern based bond inference

pdb_to_conformer(pdb_contents, keep_residues=None, skip_residues=None)
Converts a pdb string into an array of qdx conformers as a json string

sdf_to_conformer(sdf_contents)

Usage
import qdx_py
# get json string of conformer
conformer = qdx_py.pdb_to_conformer(open("../qdx-common/tests/data/6mj7.pdb").read())
# get pdb of conformer
pdb = qdx_py.conformer_to_pdb(conformer)

Developing
~ setup venv
maturin develop
python
~ import qdx_py

Publishing
export MATURIN_PYPI_TOKEN=[your token]
maturin publish --manylinux 2_28 --zig -f