Vina

Latest version: v1.2.7

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1.2.7

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 on arm64 runners, under Intel emulation by rwxayheee in https://github.com/ccsb-scripps/AutoDock-Vina/pull/388
* Fix docstrings to include `vinardo` for python bindings by eunos-1128 in https://github.com/ccsb-scripps/AutoDock-Vina/pull/281
* Add suport to --batch directories. by pslacerda in https://github.com/ccsb-scripps/AutoDock-Vina/pull/384
* Update github actions' versions by emiliofernandes in https://github.com/ccsb-scripps/AutoDock-Vina/pull/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 https://github.com/ccsb-scripps/AutoDock-Vina/pull/395
* Manual version update to 1.2.7 by joanimato in https://github.com/ccsb-scripps/AutoDock-Vina/pull/402
* fix pypi upload github action by joanimato in https://github.com/ccsb-scripps/AutoDock-Vina/pull/403

New Contributors
* joanimato made their first contribution in https://github.com/ccsb-scripps/AutoDock-Vina/pull/385
* pslacerda made their first contribution in https://github.com/ccsb-scripps/AutoDock-Vina/pull/384
* emiliofernandes made their first contribution in https://github.com/ccsb-scripps/AutoDock-Vina/pull/237

**Full Changelog**: https://github.com/ccsb-scripps/AutoDock-Vina/compare/v1.2.6...v1.2.7

1.2.6

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

1.2.5

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.

1.2.4

- 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

1.2.3

- 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

1.2.2

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