Wire MolFTP & BCFP into RDKit CI: Complete Integration

[guillaume-osmo]

🎯 Overview

This PR integrates MolFTP and BCFP extensions into the RDKit wheel build process, enabling automated building and publishing of wheels with these extensions alongside the base RDKit wheel.

📋 Changes Made

Core Integration

• Added external/ submodules for bcfp and molftp extensions
• Added tools/ build scripts for automated extension building
• Added FindLAPACKE.cmake for osmordred LAPACKE support
• Updated setup.py to build and package MolFTP & BCFP extensions
• Updated conanfile.py to use Boost 1.85.0 (matching RDKit build)

Extension Support

• Added setup.py to molftp submodule for C++ extension compilation
• Enhanced bcfp and molftp with proper RDKit 2025.3.6+osmordred compatibility
• Fixed compilation issues with Conan Boost 1.85.0 headers and libraries

🚀 Benefits

• Unified CI: Single workflow builds RDKit + MolFTP + BCFP wheels
• Version Consistency: All extensions use same RDKit version (2025.3.6+osmordred)
• Automated Publishing: Wheels published to PyPI after RDKit
• Cross-Platform: Works on Linux, macOS, and Windows
• Clean Integration: Minimal changes to existing codebase

✅ Testing

• ✅ bcfp 2.0.0: ECFP fingerprint generation works
• ✅ molftp 1.0.0: MultiTaskPrevalenceGenerator works
• ✅ RDKit 2025.3.6+osmordred: All functionality preserved
• ✅ Cross-extension compatibility verified

📁 Repository Structure

external/
├── bcfp/          # Git submodule
└── molftp/        # Git submodule (with setup.py)
tools/
├── build_bcfp.sh
└── build_molftp.sh
FindLAPACKE.cmake  # LAPACKE support

This enables building RDKit wheels with MolFTP and BCFP extensions using the same CI infrastructure as the base RDKit wheel.