NOCTURNAL-v2.5.0

Bottleneck solutions in a05_csnodes.py
a05_csnodes.py now allows for 3 intelligent sampling modes for MutaGen results that contain an extensive amount of molecules

• 'balanced': evenly samples across potency quartiles

• 'performance': selects the top compounds by pIC50

• 'mcs_optimized': prefilters by overall Tanimoto similarity and selects for the top 'n' to accelerate MCS calculations

  • NOTE: mcs_optimized samples may still require a significant amount of time to process since it requires all overall Tanimoto calculations prior to sorting and cutting down time on more intricate MCS calculations

• Adjusted ChemNet, utility and config to allow for intelligent sampling functionality and keeping track of what sampling strategies were used on which dataset

Reorganized README.md to accommodate these changes

NOCTURNAL-v2.4.0

NOCTURNAL v2.4.0 - Aromatic structure compatibility / optimization capability
Enhanced MutaGen by allowing it to work with aromatic structures with the following features:

• Moving from hardcoded fragments to curated, specialized fragment libraries in the b01_utility file. One for aromatic and one for non-aromatic atoms
• Intelligent fragment selection based on atom aromaticity: aromatic / non-aromatic structure-compatible fragment lists
• Kekulization and aromaticity management prior to molecular combinations
• Added a safe_selection() method with error handling during add mutations - prevents 'bad' additions with empty fragments