Code

Fix issue #292#293

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lohedges merged 8 commits intodevelOpenBioSim/sire:develfrom fix_292OpenBioSim/sire:fix_292Copy head branch name to clipboardFeb 13, 2025

Commits

Commits on Feb 13, 2025

• Disable implicit hydrogens only when forcing fresh inference.

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  ed0bbb6

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• Use exact RDKit sanitization routine for self-consistency.

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• Re-skip test since the SMILES no longer matches post fixes.

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  af4e078

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• Add test for forced stereo inference on RDKit conversion.

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• Only disable implicit hydrogens in inference function.

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• The previous commit was need for the test to pass.

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• Update CHANGELOG.

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• Fix redistribution of excess QM charge. [closes #294]

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