No project description provided
Project description
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
formal_charge(conformer_contents, strictness)
Charges standard amino acids given a conformer json string,
fragment(conformer_contents, backbone_steps, terminal_fragment_sidechain_size=Ellipsis)
Fragments a conformer, updating the fragment formal charges based on existing atom charges
pdb_to_conformer(pdb_contents, keep_residues=Ellipsis, skip_residues=Ellipsis)
Converts a pdb string into an array of qdx conformers as a json string
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
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
qdx_py-0.6.2.tar.gz
(11.2 kB
view hashes)
Built Distributions
Close
Hashes for qdx_py-0.6.2-cp312-cp312-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f5b295c9b1feaca7813a2734edf0580fd8dcec717d745666cb4102499bd8bfc1 |
|
MD5 | 0dc5c1edcd3cf44f9fbdcd0057b2525a |
|
BLAKE2b-256 | 501e4d9507b2315386183b035dea8327e63003e3e1d7def3ca827edd430a8fae |
Close
Hashes for qdx_py-0.6.2-cp311-cp311-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 0cee0ff2502ff83021caa27e49b3adbad1aa526683bb6a1b813ebb33ec1cec0f |
|
MD5 | d7a9c78c56cd28d5e5ce22d3b54f6568 |
|
BLAKE2b-256 | 1b3aa21e9a4f9e22c5f72d20f73989a1f15ac36766dbfad142e66bd0c6377c0c |
Close
Hashes for qdx_py-0.6.2-cp310-cp310-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8e5411fca29b752ef910b67db0f05e64f0729ffd003182abe59fe111a73a488c |
|
MD5 | 03c0cd7f4d866b8d685cb74b1940a4bc |
|
BLAKE2b-256 | 27fb655a2684a5432e8588792b725aae87d6b5be63caa430ddeb974c9649eba5 |
Close
Hashes for qdx_py-0.6.2-cp39-cp39-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | cf826beb875ccf32fe915f79e77a15ac0da8414732e151f487667a171dd53e67 |
|
MD5 | 80af94123c31a431ea5bac35d3b8fdbe |
|
BLAKE2b-256 | 3a3f4632dc9ec85a2e9c6d3af406c9c7526420b28c18ff5da7289b4656f0dad4 |
Close
Hashes for qdx_py-0.6.2-cp38-cp38-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4fdd648ab76fbe7e51af6e65479a47a902e2c3e9b0e6cf9760c6e98303c6433b |
|
MD5 | 8fc36f072a29cdcccd6e92a6b6df0832 |
|
BLAKE2b-256 | 472e3daf8a9f70a18c471653cb1d498fc45c5d5f4af05594aba7cb03f46b18df |