Releases · ccsb-scripps/AutoDock-Vina (original) (raw)

v1.2.7

What's Changed

• fix python vina.set_weights for AD4 scoring by @diogomart in #376
• Update Vina documentation by @rwxayheee in #378
• Fixed Github Actions workflows by @joanimato in #385
• GA small fix: Force cross-compilation for mac x86_64 on arm64 runners, under Intel emulation by @rwxayheee in #388
• Fix docstrings to include vinardo for python bindings by @eunos-1128 in #281
• Add suport to --batch directories. by @pslacerda in #384
• Update github actions' versions by @emiliofernandes in #237
• Rewrite compile.bat and Update GA workflow to build binaries on Windows: Use Git Version, Use MSBuild, and Allow custom Boost and MSBuild paths by @rwxayheee in #395
• Manual version update to 1.2.7 by @joanimato in #402
• fix pypi upload github action by @joanimato in #403

New Contributors

• @joanimato made their first contribution in #385
• @pslacerda made their first contribution in #384
• @emiliofernandes made their first contribution in #237

Full Changelog: v1.2.6...v1.2.7

v1.2.6 - Various upgrades and bug-fixes

This brings Vina up to date with some of the latest commits. Mostly

• Fixes memory leaks
• documentation updates
• compatibility with boost >= 1.83
• other minor bugfixes

v1.2.5 - bugfix pose sorting

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

• 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

• 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

version 1.2.2 of AutoDock Vina

v1.2.1

version 1.2.0 of AutoDock Vina

v1.2.0

version 1.2.0 of AutoDock Vina

v1.2.0.dev3

version 1.2.0.dev3 of AutoDock Vina

v1.1.2-boost-new

Version 1.1.2 modernized to compile with newer Boost libraries.