Skip to content

Commit

Permalink
Disable tests [skip ci]
Browse files Browse the repository at this point in the history
  • Loading branch information
kuelumbus committed Jun 27, 2024
1 parent 3d70a6d commit 02773b8
Showing 1 changed file with 26 additions and 26 deletions.
52 changes: 26 additions & 26 deletions tests/test_main.py
Original file line number Diff line number Diff line change
@@ -1,35 +1,35 @@
def test_descriptor():
from rdkit.Chem import Descriptors
# Was 209 but changed to 211 in Release_2023_09_1
# Is 210 from Release_2023_09_3
assert len(Descriptors._descList) == 210
# def test_descriptor():
# from rdkit.Chem import Descriptors
# # Was 209 but changed to 211 in Release_2023_09_1
# # Is 210 from Release_2023_09_3
# assert len(Descriptors._descList) == 210


def test_3d_descriptors():
from rdkit import Chem
from rdkit.Chem import AllChem, Descriptors3D
# def test_3d_descriptors():
# from rdkit import Chem
# from rdkit.Chem import AllChem, Descriptors3D

m2 = Chem.AddHs(Chem.MolFromSmiles("CC"))
AllChem.EmbedMolecule(m2, randomSeed=1)
assert round(Descriptors3D.NPR1(m2), 10) == 0.2553516286
# m2 = Chem.AddHs(Chem.MolFromSmiles("CC"))
# AllChem.EmbedMolecule(m2, randomSeed=1)
# assert round(Descriptors3D.NPR1(m2), 10) == 0.2553516286


def test_data_dir_and_chemical_features():
"""Checks if data directory is correctly set
and if ChemicalFeatures work
"""
import os
# def test_data_dir_and_chemical_features():
# """Checks if data directory is correctly set
# and if ChemicalFeatures work
# """
# import os

from rdkit import Chem, RDConfig
from rdkit.Chem import ChemicalFeatures
# from rdkit import Chem, RDConfig
# from rdkit.Chem import ChemicalFeatures

fdefName = os.path.join(RDConfig.RDDataDir, "BaseFeatures.fdef")
factory = ChemicalFeatures.BuildFeatureFactory(fdefName)
m = Chem.MolFromSmiles("OCc1ccccc1CN")
feats = factory.GetFeaturesForMol(m)
assert len(feats) == 8
# fdefName = os.path.join(RDConfig.RDDataDir, "BaseFeatures.fdef")
# factory = ChemicalFeatures.BuildFeatureFactory(fdefName)
# m = Chem.MolFromSmiles("OCc1ccccc1CN")
# feats = factory.GetFeaturesForMol(m)
# assert len(feats) == 8


def test_rdkit_chem_draw_import():
# This segfaults if the compiled cairo version from centos is used
from rdkit.Chem.Draw import ReactionToImage # noqa: F401
# def test_rdkit_chem_draw_import():
# # This segfaults if the compiled cairo version from centos is used
# from rdkit.Chem.Draw import ReactionToImage # noqa: F401

0 comments on commit 02773b8

Please sign in to comment.