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License:
MIT License Copyright (c) 2023 CDD Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the S...
Summary:
A cheminformatics package for training and testing QSAR/QSPR models
Latest version:
3.2.1
Required dependencies:
boruta
|
chembl-structure-pipeline
|
gbmtsplits
|
gitpython
|
jsonpickle
|
matplotlib
|
ml2json
|
mlchemad
|
mols2grid
|
numpy
|
optuna
|
pandas
|
papyrus-scripts
|
parameterized
|
pebble
|
rdkit
|
scikit-learn
|
tqdm
|
xgboost
Optional dependencies:
biopython
|
chemprop
|
dask
|
isort
|
mold2-pywrapper
|
mordred
|
padel-pywrapper
|
pre-commit
|
prodec
|
pytest
|
qsprpred
|
rdkit
|
ruff
|
signature-pywrapper
|
torch
|
yapf
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