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Numpy 2 Support (#7531)

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* facilitate numpy 2.0 support

* so that all tests run smoothly

* not yet ready for this

* w/ casting to bool

* remove formatting changes from this PR
This commit is contained in:
Anna Brünisholz
2024-06-19 07:54:50 +02:00
committed by GitHub
parent d6171aaade
commit 3a8199e4ca
5 changed files with 30 additions and 27 deletions
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4
Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py
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@@ -48,7 +48,9 @@ def assignFilters(data, nameSmilesColumn='smiles'):
sma = Chem.MolFromSmarts(NO_filter, mergeHs=True)
for smi in data[nameSmilesColumn]:
qc, NO_filter, fracNO, co, sc, sm = [np.NaN] * 6
qc, NO_filter, fracNO, co, sc, sm = [np.nan] * 6
# The following files require numpy and were explicitely checked for their compatibility.
try:
mol = Chem.MolFromSmiles(smi)