Float instead of integers in n_confs

[j-adamczyk]

The expression:

n_confs = self.max_conformers * self.pool_multiplier

can result in float number. AllChem.EmbedMultipleConfs will then throw an error, since it expects integers for numConfs and maxAttempts. This should be rounded to the nearest integer.

[sethaxen]

Nice catch, the relevant line is

e3fp/e3fp/conformer/generator.py

Line 217 in fdf1417

n_confs = self.max_conformers * self.pool_multiplier

. In e3fp.conformer.generate, pool_multiplier is documented to be an integer, but we don't enforce this. Probably the better approach is to throw an error if the user provides a non-integer float.