No project description provided
Project description
QDX-py: Python SDK for the QDX API
This package exposes a simple provider and CLI for the different tools exposed by the QDX GraphQL API.
Usage
As a library
from qdx.api import QDXProvider
URL = "url to the qdx api"
TOKEN = "your qdx access token"
provider = QDXProvider(URL, TOKEN)
input = # Some QDXV1QCInput
task_id = provider.start_quantum_energy_calculation(input) # will return a TaskId - reference to the job
task = provider.get_quantum_energy_calculation(task_id) # will return a task, with its status, progress, and result if completed
# NOTE: tasks may take a while to run, so you will have to poll the task until it's done
As a CLI
# All cli calls have these standard arguments, referred to as … in future examples
qdx --url QDX_API_URL --access-token QDX_ACCESS_TOKEN
# Post a hermes job, returning a task id
… --post-quantum-energy < ./path_to_qdxv1_input.json
# Retrieve the hermes job, or its progress
… --get-proc TASK_ID
## Other functions
# Return a qdx complex json object and save it as complex.json
… --pdb-to-complex PATH_TO_PDB_FILE > complex.json
# Prepare a protein for quauntum energy calculation
… --prepare-protein simulation --poll < ./complex.json > prepped_protein_complex.json
# Fragment a qdx complex json object
… --fragment-complex [MIN_STEPS_ALONG_PROTEIN_BACKBONE_BEFORE_CUTTING_AT_C-C_BOND] < prepped_protein_complex.json > fragmented_protein_complex.json
# Prepare a ligand for quauntum energy calculation
… --prepare-ligand simulation --poll < ./path_to_ligand.sdf > prepped_ligand_complex.json
# Combine protein and ligand complexes for simulation
… --combine-complexes ./prepped_protein_complex.json < ./prepped_ligand_complex.sdf > protein_ligand_complex.json
# Convert a qdx complex into a qdx input file
… --convert ./protein_ligand_complex.json --direction qdxcomplex2qdxv1 > qdx_input.json
# Convert a qdx complex into a exess input file
… --convert ./protein_ligand_complex.json --direction qdxcomplex2exess > exess_input.json
# Convert a qdx input file into an exess input file
… --convert qdx_input.json --direction qdxv12exess > exess_input.json
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
qdx-0.4.0.tar.gz
(9.8 kB
view hashes)
Built Distribution
qdx-0.4.0-py3-none-any.whl
(9.5 kB
view hashes)