Add multiple descriptor-based fingerprints from RDKit #85
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# Conflicts: # skfp/fingerprints/__init__.py # skfp/fingerprints/base.py # skfp/fingerprints/maccs.py # skfp/fingerprints/map4.py # skfp/fingerprints/mhfp.py # skfp/fingerprints/pharmacophore.py # skfp/fingerprints/secfp.py # skfp/preprocessing.py # tests/conftest.py # tests/fingerprints/map4.py # tests/fingerprints/mhfp.py
my-alaska
reviewed
Mar 20, 2024
# Conflicts: # skfp/fingerprints/__init__.py
my-alaska
approved these changes
Mar 20, 2024
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Adds:
Also contains 3D conformer generation required for those.
I had problems with BCUT and GETAWAY, described in issues on RDKit Github: