BFEE-Docking v1.0.5

What's changed

• Updated the bundled CHARMM General Force Field (CGenFF) parameter file from version 4.6 to version 5.0.
• Bumped the BFEE-Docking package version to 1.0.5.

Installation

After PyPI publication, install with pip install bfee-docking==1.0.5.

Full changelog: v1.0.4...v1.0.5

BFEE-Docking v1.0.4

What's changed

• Include the ACE nonpolar solvation (surface-area) contribution in OpenMM MM-GBSA calculations by setting sasaMethod="ACE".
• Document OpenMM 8.5 or later as the minimum version for the MD workflow.

Installation

Install the platform-specific wheel with pip install bfee-docking==1.0.4 after publication to PyPI.

Full changelog: v1.0.3...v1.0.4

v1.0.3

修复

• 将官方 x64 Microsoft Visual C++ 2013 运行库 MSVCR120.dll 随 Windows wheel 一起打包。
• 修复 Open Babel ormats_misc.obf 因 xdr.dll 缺少运行库而无法加载、进而无法使用 PDBQT 格式的问题。
• 更新包版本至 1.0.3。

Full Changelog: v1.0.2...v1.0.3

v1.0.2

Fix preserved-metal PDBQT typing so docking can keep ions such as Mg.

• Restore canonical PDB element symbols after PDB2PQR/Bio.PDB rewriting
• Prefer the bundled Open Babel over PATH copies
• Case-correct dedicated smina metals (MG -> Mg) and remap only unsupported known metals to generic type M
• Reject unknown non-metal PDBQT types instead of silently rewriting them
• Record smina stderr in docking logs and warn in the GUI when docking fails

BFEE-Docking v1.0.1

BFEE-Docking v1.0.1

• Fix the bundled Windows smina/Open Babel runtime so PDBQT output is written correctly.
• Include the complete matching Windows smina runtime files in the distribution.
• Build platform-specific Windows and Linux wheels through GitHub Actions.

The release bundles smina 2020.12.10, Open Babel 3.1.1, AutoDock Vina 1.2.7, and QVina tools under their respective licenses.

BFEE-Docking v1.0.0rc7

remove openbabel dependence