Limitations & improvements
- No conformational changes are made to any structures.
Could the atom/bond layout algorithm of depict
take into account multiple structures?
- Structures not matching SMARTS are output unchanged.
Move these structures into alternate output file, or
move to end of output file?
- Input/output of TDTs is not allowed.
Can be accomplished inefficiently with
cat tdt-file | smi2mol -input_format TDT | molalign | mol2smi -output_format TDT -write_2d
- Arbitrary sets of compounds are not handled well
Assisted identification of common sub-structures, e.g. using
VisualiSAR of John Blankley
and David Wild.