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Releases: ccsb-scripps/AutoDock-Vina

v1.2.5 - bugfix pose sorting

16 Jun 06:08
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Fixes the sorting of output poses by energy (REMARK VINA RESULT).
This bug was introduced in v1.2.4.
Reported in #211 and fixed in #214.

Update 09/24/2024: Included updated binaries for Mac aarch64, built by Github Actions in #340.

v1.2.4 - bugfix unbound energy

12 Jun 17:58
e740029
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  • fix incorrect unbound energies, see issue #200
  • enable catching errors in Python with try/except, see #100, #139, #146, and #160
  • fix energy when no_refine is enabled #178
  • fix clash penalty calculation for ligand randomization #177
  • batch mode works with vinardo scoring function #186
  • replace deprecated numpy.int() call
  • remove asterisk from Python version requirement

v1.2.3

08 Nov 20:02
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  • windows build
  • fix bug that causes incorrect grid dimensions when reading AD4 maps
  • remove double-counting of flex-grid interactions in printed scores
  • add autobox option
  • check if ligand is inside box before scoring
  • dropped conda install
  • documentation updates
  • other minor fixes

v1.2.2

16 Aug 10:29
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version 1.2.2 of AutoDock Vina

v1.2.1

30 Jul 15:06
1d1ba12
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version 1.2.0 of AutoDock Vina

v1.2.0

23 Jul 09:45
28f1d52
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version 1.2.0 of AutoDock Vina

v1.2.0.dev3

01 Mar 23:17
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version 1.2.0.dev3 of AutoDock Vina

v1.1.2-boost-new

21 Oct 03:12
537c5ee
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Version 1.1.2 modernized to compile with newer Boost libraries.