Get the Topological Torsion Generator object.
- Template Parameters
-
OutputType | determines the size of the bitIds and the result, can only be 64 bit unsigned integer for this type |
- Parameters
-
includeChirality | includeChirality argument for both the default atom invariants generator and the fingerprint arguments |
torsionAtomCount | the number of atoms to include in the "torsions" |
atomInvariantsGenerator | custom atom invariants generator to use |
useCountSimulation | if set, use count simulation while generating the fingerprint |
countBounds | boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot |
fpSize | size of the generated fingerprint, does not affect the sparse versions |
ownsAtomInvGen | if set atom invariants generator is destroyed with the fingerprint generator |
/return FingerprintGenerator<OutputType>* that generates topological-torsion fingerprints
This generator supports the following AdditionalOutput
types:
atomToBits
: which bits each atom is involved in
atomCounts
: how many bits each atom sets
bitPaths
: map from bitId to vectors of atom indices