AutoDock-Vina

What's Changed

• fix python vina.set_weights for AD4 scoring by @diogomart in https://github.com/ccsb-scripps/AutoDock-Vina/pull/376
• Update Vina documentation by @rwxayheee in https://github.com/ccsb-scripps/AutoDock-Vina/pull/378
• Fixed Github Actions workflows by @joanimato in https://github.com/ccsb-scripps/AutoDock-Vina/pull/385
• GA small fix: Force cross-compilation for mac x86_64...

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

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.

• 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

• 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