mqn_search

MQN C++ Encoder

This directory contains the C++ implementation used to compute MQN descriptors for the preprocessing pipeline.

Main files:

• main.cpp: file-based executable
• main.cpp_stdio: stdio-oriented variant
• reader.cpp
• reader.h

The file-based binary is used by 1_add_MQN2file.sh.

Expected behavior:

• input: one SMILES per line
• output: semicolon-separated records containing the original SMILES, the MQN sum bin, and the MQN vector

The repo currently expects a compiled executable at build/bin/mqn_new.

There is no checked-in build system in the repository at the moment, but the binary has been built successfully with:

mkdir -p build/bin
cd src_cpp/mqn_search
g++ -std=c++17 -Wall -Wextra -O2 *.cpp -o ../../build/bin/mqn_new

The prep pipeline and benchmark helper scripts expect the resulting executable at build/bin/mqn_new.