diff --git a/map4/map4.py b/map4/map4.py index d825873..12fffe1 100755 --- a/map4/map4.py +++ b/map4/map4.py @@ -21,6 +21,7 @@ def __init__(self, dimensions=1024, radius=2, is_counted=False, is_folded=False, """ MAP4 calculator class """ + self.dimensions = dimensions self.radius = radius self.is_counted = is_counted self.is_folded = is_folded @@ -70,7 +71,7 @@ def _calculate(self, mol): def _fold(self, pairs): fp_hash = self.encoder.hash(set(pairs)) - return self.encoder.fold(fp_hash) + return self.encoder.fold(fp_hash, self.dimensions) def _get_atom_envs(self, mol): atoms_env = {}