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setup.yaml
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setup.yaml
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name: exafold
license: LGPL 3.0 or later
license_file: LICENSE
description: 'Quickly fold protein from a sequence on GPU or CPU'
download_url: https://github.com/jkwoods/ExaFold
url: https://github.com/jkwoods/ExaFold
released: false
authors:
- Jess Woods
- John Ossyra
emails:
long_description: |
ExaFold takes a protein sequence, <calculates restraints via contact estimates>, and
employs either Amber or OpenMM to fold from a linear structure
using implicit solvent and the restraints.
classifiers: |
Development Status :: 3 - Alpha
Intended Audience :: Science/Research
Intended Audience :: Developers
License :: OSI Approved :: GNU Lesser General Public License v3.0 or later (LGPLv3.0+)
Programming Language :: Python
Programming Language :: Python :: 3
Topic :: Scientific/Engineering :: Bio-Informatics
Topic :: Scientific/Engineering :: Chemistry
Operating System :: POSIX
Operating System :: Unix
Operating System :: MacOS
packages:
- exafold
- exafold.mdsystem
- exafold.restraints
- exafold.runtime
- exafold.runtime.integrate
platforms:
- Linux
- Mac OS X
#scripts:
## - adaptivemd/scripts/adaptivemdworker
#
install_requires:
# verify YAML via setup.py
- parse
- mdtraj
- openmm