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

Metadata

Release files for qdx-py 0.15.0

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for qdx-py 0.15.0
File	Size	Uploaded
qdx_py-0.15.0.tar.gz	14.0 kB	Dec 9, 2024	Details

Built distribution (wheel)

Table of built distributions (wheels) for qdx-py 0.15.0
File	Interpreter	ABI	Platform	Reset
qdx_py-0.15.0-cp312-cp312-manylinux_2_28_x86_64.whl 690.0 kB Dec 9, 2024	CPython 3.12	CPython 3.12	Linux glibc 2.28+ x86-64	Details

Total release size: 704.0 kB

Release files / qdx_py-0.15.0.tar.gz

Download URL	qdx_py-0.15.0.tar.gz
Size	14.0 kB
Tags	Source
SHA-256 checksum How to use checksums	`83f036e9baef2d208fc99fa817d06bb211f70a78081d92cc09688bec796af0be`
BLAKE2b-256 checksum How to use checksums	`6266df36ed774b1964f81095d95c00d418671f84b5d06cd9e3ff2c86fad96976`
Upload date	Dec 9, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`maturin/1.5.1`

Release files / qdx_py-0.15.0-cp312-cp312-manylinux_2_28_x86_64.whl

Download URL	qdx_py-0.15.0-cp312-cp312-manylinux_2_28_x86_64.whl
Size	690.0 kB
Tags	CPython 3.12 Linux glibc 2.28+ x86-64
SHA-256 checksum How to use checksums	`bdae98f4fe8dab07f5e68afd9139688e0f7016e027cf561a3bdc23897fb3e471`
BLAKE2b-256 checksum How to use checksums	`345e74c9a217a5d8083ceea14cbdbca3fc23b01e29c16af7a32992b0ef7c2a86`
Upload date	Dec 9, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`maturin/1.5.1`