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-0.6.1.tar.gz
(11.1 kB
view hashes)
Built Distributions
Close
Hashes for qdx_py-0.6.1-cp312-cp312-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | c8fbb6b2f1d7965a1a9ea106bb382335728277a04ee422b2256cc64e32bca617 |
|
MD5 | 51f500b9b58ba83f317b0a8f02921b10 |
|
BLAKE2b-256 | 7785ee41aa252a03d609235b33b3b680cc2e47e3bd4c4fc7d43c285512460f5d |
Close
Hashes for qdx_py-0.6.1-cp311-cp311-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3879bbff6dcd1a2cc3a2920ce7a3fb44c33fdb8097500e237431146ea23e89a4 |
|
MD5 | a178e418989b553e50f0f8c3bbff071d |
|
BLAKE2b-256 | ddb30c6e49a647ac1f32b63216f1e19a1804643d7015d3f56b6df4ca095d0199 |
Close
Hashes for qdx_py-0.6.1-cp310-cp310-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b6a09ff1c76f10ec8c06a3c251745e3cf0c1e035fc99d484816f7e94c51c543d |
|
MD5 | fce70b232634821d508d6b6c1c0e28aa |
|
BLAKE2b-256 | 6d71e8b5000196863cde921da7b7ddc2184bf681daaefcec3e1021d9ac0f8030 |
Close
Hashes for qdx_py-0.6.1-cp39-cp39-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 580547f7db50cc142fcfa940b9e9bf8e8d6bca5b3fa9b428bd00c2259a4f822e |
|
MD5 | 381e42def2911e77a4b69a2abcc9cdae |
|
BLAKE2b-256 | 2f79ff1aff191d7969414b9e166930bf7e72543ccf8341f387ca7bdcc5013815 |
Close
Hashes for qdx_py-0.6.1-cp38-cp38-manylinux_2_28_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | dadac2a7d0974e7e8c7945c85d3aa659de0e6c723e0bc71681cabb5cd01ff82f |
|
MD5 | cefb94c8e2448a12184043e1b3bb1207 |
|
BLAKE2b-256 | 3cca18d726bc747d5f00986940875aeaa6579c4c5f45e1716c8a637675ae9555 |