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zincware / molify Public

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add optional xyzgraph depdency for better bond orders#103

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PythonFZ wants to merge 8 commits intomainzincware/molify:mainfrom

feat/xyzgraphzincware/molify:feat/xyzgraphCopy head branch name to clipboard

Conversation Commits8 (8)Checks Files changed

Open

add optional xyzgraph depdency for better bond orders#103
PythonFZ wants to merge 8 commits intomainfrom
feat/xyzgraph

Commits

Commits on Feb 26, 2026

feat: add xyzgraph as optional dependency

PythonFZ
and
claude
committed
test: add failing tests for xyzgraph engine in ase2networkx

PythonFZ
and
claude
committed
feat: add xyzgraph engine to ase2networkx

PythonFZ
and
claude
committed
feat: add engine parameter and Literal types to ase2networkx/ase2rdkit

PythonFZ
and
claude
committed
test: add ase2rdkit xyzgraph tests and ImportError/fallback tests

PythonFZ
and
claude
committed
docs: update docstrings and add ase2rdkit/ImportError tests

PythonFZ
and
claude
committed
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
update readme
PythonFZ
committed

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