2. Note on explicit hydrogens and RKit library

Warning

Many RDKit functions, including the sascore, operate optimally when applied to molecules without explicit hydrogens. The sascore assigns a score ranging from 1 to 13, where 1 indicates an easily synthesizable molecule, and 13 signifies a challenging one. However, when explicit hydrogens are present, the function tends to yield higher scores, incorrectly suggesting a greater difficulty of synthesis. Detailed discussions on this issue can be found at SA_Score gives different values depending if the molecule has explicit hydrogens.

The moldrug-3.7.0 release has addressed this concern for all built-in fitness functions. Refer to moldrug’s CHANGELOG for a comprehensive overview of the fixes and improvements.