Ongoing Work:

Partial (fragment) fingerprints:

New feature in 4.51:

• Fingerprint tuples (FPP dataitem) are component n-tuple fingerprints over the SMILES.

• FPP<> generated with fingerprint -m.

• Database can contain both FP<> and FPP<> data.

• Merlin uses both fingerprint types, if available for substructure search screening.

  It dramatically improves the performance of substructure searches for databases containing SMILES, with multiple components.

SYNOPSIS:
 
fingerprint [-b minbits] [-c maxsize] [-d dens] [-id fpid] [-t TAG] [-x] [-z]
            [-m [-mb minbits] [-mt TAG] [-md dens] [-mz]
            [-f path] [-s minstep/maxstep ] [ in.tdt [ out.tdt ] ]
 
in.tdt ....... .tdt file contining $SMI data (default: stdin)
out.tdt ...... .tdt file with $FPG and FP data added (default: stdout)
 
standard options:
 -b minbits .. minimum fingerprint size allowed, bits (default: 64)
 -c maxbits .. creation size of fingerprint, bits (default: 2048)
 -d dens ..... density below which fingerprints are folded (default: 0.3)
 -s min/max .. Compute bits for pathlength in this range (default: 0/7)
 -id fpid .... identify this run by `fpid'
 -t TAG ...... use `TAG' instead of `FP' for fingerprint dataitems
 -x .......... generate difference fingerprints
 -z .......... zap existing FP and $FPG data
options for mixtures:
 -m .......... generate fingerprints for mixture components ("parts")
 -mb ......... minimum fingerprint size allowed, bits (default: 64)
 -mt TAG ..... use 'TAG' instead of `FPP' for mixture fingerprints
 -md dens .... density below which fingerprints are folded (default: 0.3)
 -mz ......... zap existing FPP data from TDT stream
 
produces: FP<fp;obits;oset;nbits;nset;ver;fpid>
          FPP<part-ntuple;fpp;fpid>