From c02f12800b9df5771562e5ee2e0da2e5be5b5403 Mon Sep 17 00:00:00 2001 From: "UENO, M." Date: Fri, 23 Feb 2024 00:21:16 +0900 Subject: [PATCH 1/2] Fix a docstring to include `vinardo` for `sf_name` --- build/python/vina/vina.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/build/python/vina/vina.py b/build/python/vina/vina.py index b9dce8af..edfd7cf8 100644 --- a/build/python/vina/vina.py +++ b/build/python/vina/vina.py @@ -20,7 +20,7 @@ def __init__(self, sf_name='vina', cpu=0, seed=0, no_refine=False, verbosity=1): """Initialize a Vina object. Args: - sf_name (str): Scoring function name to use (Vina or ad4) (default: vina) + sf_name (str): Scoring function name to use (vina, vinardo or ad4) (default: vina) cpu (int): Number of CPU to use (default: 0; use all of them) seed (int): Random seed (default: 0; ramdomly choosed) no_refine (boolean): when receptor is provided, do not use explicit receptor atoms From ab719b74b4a582c36a37a963539f08b5c9cc3ff8 Mon Sep 17 00:00:00 2001 From: "UENO, M." Date: Fri, 23 Feb 2024 01:43:46 +0900 Subject: [PATCH 2/2] Add `vinardo` into docstrings --- build/python/vina/vina.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/build/python/vina/vina.py b/build/python/vina/vina.py index edfd7cf8..8af58966 100644 --- a/build/python/vina/vina.py +++ b/build/python/vina/vina.py @@ -207,7 +207,7 @@ def set_ligand_from_string(self, pdbqt_string): self._ligands = pdbqt_string def set_weights(self, weights): - """Set potential weights for vina or ad4 scoring function. + """Set potential weights for vina, vinardo or ad4 scoring function. Args: weights (list): list or weights @@ -266,7 +266,7 @@ def compute_vina_maps(self, center, box_size, spacing=0.375, force_even_voxels=F self._voxels[2] += int(self._voxels[2] % 2 == 1) def load_maps(self, map_prefix_filename): - """Load vina or ad4 affinity maps. + """Load vina, vinardo or ad4 affinity maps. Args: map_prefix_filename (str): affinity map prefix filename