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FEgrow
cole-group/FEgrow
Home
Home
Acknowledgments
License
Installation
Tutorials
Tutorials
0: Basics
1: ChemSpace
2: Active Learning
Notebooks
Notebooks
1: Basic Full Tutorial
2: Mini - Grow Linker and R-Group
2.1: Single Molecule
3: Mini - replace substructure
4: Introduce Chemspace
5: Chemspace streamlined
6: Chemspace with SMILES
7: Active Learning and Enamine
8: Active Learning - Details
9: Pre-evaluated CS50K with Active Learning
API
API
RMol
ChemSpace
Active Learning
reference
reference
fegrow
fegrow
al
builder
cli
cli
cli
scoring
utils
conformers
package
receptor
sascorer
testing
testing
conftest
library_gen
run_al
test_chemspace
test_general
toxicity
fegrow
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builder
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cli
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conformers
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package
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receptor
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testing
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toxicity
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