quasigraph: Chemical and Geometric Descriptor Toolkit for Machine Learning Models.
Project description
Quasigraph is an open-source toolkit designed for generating chemical and geometric descriptors to be used in machine learning models.
Installation
The easiest method to install quasigraph is by utilizing pip:
$ pip install quasigraph
Getting started
from ase.build import molecule
from quasigraph import QuasiGraph
# Initialize an Atoms object for water using ASE's molecule function
atoms = molecule('H2O')
# Instantiate a QuasiGraph object containing chemical and coordination numbers
qgr = QuasiGraph(atoms)
# Convert the QuasiGraph object into a pandas DataFrame
df = qgr.get_dataframe()
# Convert the QuasiGraph object into a vector
vector = qgr.get_vector()
License
This is an open source code under MIT License.
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