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fix(rdkit): replace Descriptors.LabuteASA with rdMolDescriptors #96

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fix(rdkit): replace Descriptors.LabuteASA with rdMolDescriptors #96

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fix(rdkit): replace Descriptors.LabuteASA with rdMolDescriptors.CalcL…
jiaodu1307 Mar 14, 2026
cc63a5e
Merge branch 'K-Dense-AI:main' into fix/rdkit-labute-asa
jiaodu1307 Mar 19, 2026
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4 changes: 2 additions & 2 deletions scientific-skills/rdkit/scripts/molecular_properties.py
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@

try:
from rdkit import Chem
from rdkit.Chem import Descriptors, Lipinski
from rdkit.Chem import Descriptors, Lipinski, rdMolDescriptors
except ImportError:
print("Error: RDKit not installed. Install with: conda install -c conda-forge rdkit")
sys.exit(1)
Expand All @@ -42,7 +42,7 @@ def calculate_properties(mol):

# Polar surface area
'TPSA': Descriptors.TPSA(mol),
'LabuteASA': Descriptors.LabuteASA(mol),
'LabuteASA': rdMolDescriptors.CalcLabuteASA(mol),

# Hydrogen bonding
'HBD': Descriptors.NumHDonors(mol),
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