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CDDLeiden
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QSPRpred
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
https://cddleiden.github.io/QSPRpred/docs/
MIT License
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What about using CDK 2.9 (or soon 2.10) for fingerprint generation directly?
#12
egonw
opened
1 week ago
1
Rename scaffold class names to be more descriptive
#11
martin-sicho
closed
8 months ago
0
Create v3.0.1 Release
#10
HellevdM
closed
9 months ago
0
Create v3.0.0 Release
#9
martin-sicho
closed
9 months ago
1
Incompatibilities with Scikit Learn >= 1.3.0
#8
martin-sicho
closed
9 months ago
0
Automatic Documentation Builds & Actions Modifications
#7
martin-sicho
closed
10 months ago
1
Integrate changes from contrib branch
#6
martin-sicho
closed
10 months ago
0
Fix MacOS Tests by Excluding Unsupported Descriptors
#5
martin-sicho
closed
10 months ago
1
fix papyrus_class.py to read protein set with correct source_path
#4
David-Araripe
closed
10 months ago
1
Update scaffolds.py
#3
dehaenw
closed
1 year ago
2
problem with XGB
#2
zemanet2020
closed
1 year ago
2
"sanitize_smiles" not defined
#1
zemanet2020
closed
1 year ago
2