From 40763d0b66ac6a32caecff65eb7045b066d79d7d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?C=C3=A9dric=20Bouysset?= Date: Sun, 24 Nov 2024 23:54:44 +0000 Subject: [PATCH] chore: add count support --- prolif/fingerprint.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/prolif/fingerprint.py b/prolif/fingerprint.py index de24b2c..5c5f79d 100644 --- a/prolif/fingerprint.py +++ b/prolif/fingerprint.py @@ -730,7 +730,9 @@ def _run_bridged_analysis(self, traj, lig, prot, water, **kwargs): kwargs.pop("n_jobs", None) residues = kwargs.pop("residues", None) fp = Fingerprint( - interactions=["HBDonor", "HBAcceptor"], parameters=self.parameters + interactions=["HBDonor", "HBAcceptor"], + parameters=self.parameters, + count=self.count, ) # run analysis twice, once on ligand-water, then on water-prot