Miscellaneous Hybrid topology factory optimization#133
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Miscellaneous Hybrid topology factory optimization#133
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* Neutral protein mutation convergence test * Charge changing protein mutation convergence test * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Using GUFE's JSON decoder * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Using forward-reverse utility function in all tests * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
* Custom exceptions for unsupported operations * Failure test for unsupported PRO transformation * Double charge expected fail test
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for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
This reverts commit 644486e
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for more information, see https://pre-commit.ci
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(cherry picked from commit 73f74e1)
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Base automatically changed from
protein-mutation-setup
to
protein-mutation-protocol
December 19, 2025 03:37
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This PR is a draft to test some experimental optimizations for the Hybrid Topology Factory (HTF) creation, avoiding unnecessary loops or using already created objects to do the lookup while in the process of creating a hybrid topology.