piwheels

GraphAtoms

The Chemical Core Class for Graph Theory Analysis & Graph Neural Network.

Installation

In a virtualenv (see these instructions if you need to create one):

pip3 install graphatoms

Dependencies

• tomli-w
• igraph
• sparse
• rdkit
• torch-geometric
• scipy
• tomli
• numpydantic
• dscribe
• networkx
• python-snappy
• ase
• torch
• scikit-learn
• numpy
• numba
• sqlmodel
• pymatgen
• typing-extensions
• vesin
• pydantic
• pydantic-to-pyarrow
• pyyaml
• rustworkx
• chardet
• pandas

Releases

Version	Released	Bullseye Python 3.9	Bookworm Python 3.11	Trixie Python 3.13	Files
1.0.0	2025-09-23
graphatoms-1.0.0-py3-none-any.whl (57 KB)
0.0.3	2025-09-10
graphatoms-0.0.3-py3-none-any.whl (48 KB)
0.0.2	2025-09-07
graphatoms-0.0.2-py3-none-any.whl (46 KB)

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