Published November 10, 2021
| Version v3.2.1
Software
Open
ExcitedStates/qfit-3.0: v3.2.1
Creators
- 1. Keedy Lab, CUNY Advanced Science Research Center
- 2. Schrödinger Inc.
Description
Release v3.2.1
What's Changed- Update README.md for new refinement script/input by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/120
- Improve flags (& --help) of qfit programs by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/122
- Add --random-seed to provide option for reproducible runs by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/124
- Add --rmsd-cutoff option to qFit-ligand by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/126
- Update setup-miniconda GitHub Action (repairs failing CI) by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/129
- Fixing CI Testing function by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/137
- Changing write-intermediate-conformers argument to match qfit_protein by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/127
- Add Ca option in b-factor.py script by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/131
- Added cryo-EM and qFit ligand examples by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/125
- Fix CI, installs failing caused by numpy API change by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/148
- adding new post qfit analysis scripts by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/146
- correcting line for post qFit refine cryoEM by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/152
- Fixup indentation in alpha_rmsd by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/155
- adding qfit_protein for scale/cryst by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/151
- Move to python 3.7, 3.8 by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/156
- Remove licences, update citation by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/157
- Release bugfix version: 3.2.1 by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/158
Full Changelog: https://github.com/ExcitedStates/qfit-3.0/compare/v3.2.0...v3.2.1
Files
ExcitedStates/qfit-3.0-v3.2.1.zip
Files
(34.1 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/ExcitedStates/qfit-3.0/tree/v3.2.1 (URL)