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Description:
RunReactants should just apply the transformation and return unsanitized mols, instead it is forcing calculation of explicit valence in strict mode, thus producing error. This is a regression that happened somewhere after 2019.03 release.
Expected behavior:
The reaction should not fail in such way, even with messed up (but still valid) SMARTS.
Example
I understand that the SMARTS is not ideal, although that is the minimal example that triggers the error.
greglandrum
changed the title
RunReactants triggers strict calculation of explicit valence
Reactions should not use strict implicit valence calculations
May 4, 2020
Configuration:
Description:
RunReactants should just apply the transformation and return unsanitized mols, instead it is forcing calculation of explicit valence in strict mode, thus producing error. This is a regression that happened somewhere after 2019.03 release.
Expected behavior:
The reaction should not fail in such way, even with messed up (but still valid) SMARTS.
Example
I understand that the SMARTS is not ideal, although that is the minimal example that triggers the error.
Error:
[14:57:42] Explicit valence for atom # 1 N, 4, is greater than permitted
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