molfeat plugin to support featurization using Padel descriptors
Project description
🧩 molfeat-PaDEL
A molfeat plugin that adds support for PaDEL-Descriptors
🧩 molfeat-PaDEL - A molfeat plugin that adds support for PaDEL-Descriptors
Overview
molfeat-padel
is an extension to molfeat
that adds support for PaDEL descriptors. The PaDEL descriptors are a mix of molecular descriptors (663 1D, 2D descriptors, 134 3D descriptors) and structural fingerprints based on the Chemistry Development Kit (CDK).
-
To learn more about PaDEL descriptors, please refer to the following paper: Yap, 2010
-
To learn more about
molfeat
, please visit https://molfeat.datamol.io/. -
To learn more about the plugin system of molfeat, please see extending molfeat
Installation
You can install molfeat-padel
with:
mamba install -c conda-forge molfeat
or
pip install molfeat-padel
molfeat-padel
depends on molfeat and padelpy
Usage
The following example shows how to use the molfeat-padel
plugin package automatically when installed. All scenarios highlighted in this example are valid:
- initializing the calculator from the plugin package
from molfeat.trans import MoleculeTransformer
from molfeat_padel.calc import PadelDescriptors
mol_transf = MoleculeTransformer(featurizer=PadelDescriptors())
- auto registration of PadelDescriptors to the list of calculators
from molfeat.trans import MoleculeTransformer
import molfeat_padel
mol_transf = MoleculeTransformer(featurizer="PadelDescriptors")
# works because PadelDescriptors is imported in the root init of molfeat_padel
- enable autodiscovery and addition of the
PadelDescriptors
as importable attribute to the entry point groupmolfeat.calc
# put this somewhere in you code
from molfeat.trans import MoleculeTransformer
from molfeat.plugins import load_registered_plugins
load_registered_plugins(add_submodules=True)
# this is now possible
from molfeat.calc import PadelDescriptors
mol_transf = MoleculeTransformer(featurizer=PadelDescriptors())
# this is also possible
mol_transf = MoleculeTransformer(featurizer="PadelDescriptors")
Dependencies
The only dependencies of molfeat-padel
are padelpy
and molfeat
Changelog
See the latest changelogs at CHANGELOG.rst.
Maintainers
- @maclandrol
License
Under the Apache-2.0 license. See LICENSE.
Project details
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