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add support for forceTransAmides option in newer RDKit versions#412

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robertrueger merged 1 commit into
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RobertRueger/RDKit_forceTransAmides
Jul 1, 2026
Merged

add support for forceTransAmides option in newer RDKit versions#412
robertrueger merged 1 commit into
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RobertRueger/RDKit_forceTransAmides

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Discovered when doing the RDKit update in the amshome repo: newer RDKits have gained the forceTransAmides option. The default in RDKit is "True", but "False" is actually needed to replicate the old conformer generation. (With "True", more conformers are considered duplicates, so our conformer ensembles would shrink.)

Since we need to change the default in AMS, we need to drag the option through PLAMS.

@robertrueger robertrueger merged commit 55bdf3c into trunk Jul 1, 2026
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@robertrueger robertrueger deleted the RobertRueger/RDKit_forceTransAmides branch July 1, 2026 17:38
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