Hello PP users,
is there an easy way to calculate a partial PP fingerprint in a way similar to a partial Daylight fingerprint?
For example, you specify a particular atom and calculate the partial ECFP_6, including only the "atom layers/neighbourhoods" which include the atom in question.
Perhaps one possible solution could be by specifying customised initial atom types?
Any help would be appreciated.
Regards,
g
is there an easy way to calculate a partial PP fingerprint in a way similar to a partial Daylight fingerprint?
For example, you specify a particular atom and calculate the partial ECFP_6, including only the "atom layers/neighbourhoods" which include the atom in question.
Perhaps one possible solution could be by specifying customised initial atom types?
Any help would be appreciated.
Regards,
g