PRECLAV Whole Molecule Descriptors

APPENDIX LIST OF PRECLAV WHOLE MOLECULE DESCRIPTORS 

Number of weak, single, single-conjugated, aromatic, double, and triple bonds Percentage of weak, single, single-conjugated, aromatic, double, and triple bonds 

Minimum, average, and maximum aromaticity of aromatic chemical bonds Number of 0-H, N-H, S-H, C-0, C-N, and N-0 single or weak bonds Number of C-C, C-0, C-N, and N-O aromatic bonds Number of C-C, C-0, C-N, and N-O double bonds Number of C-C and C-N triple bonds Sum of bond orders Average bond order (all bonds) 

Average bond order (bonds of heavy atoms) 

Maximum value of bond orders Maximum bond order in C-C bonds 

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