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paulsaxe
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Aug 12, 2025
paulsaxe
commented
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- Fixed a bug where if a property value was put in the database more than once, it created multiple entries rather than updating the original value. This led to e.g. bad property values in SDF files.
- Added the 'spin_state' property to Configurations, which returns the spin state, e.g. singlet, triplet, corresponding to the spin multiplicity.
* Fixed a bug where if a property value was put in the database more than once, it created multiple entries rather than updating the original value. This led to e.g. bad property values in SDF files. * Added the 'spin_state' property to Configurations, which returns the spin state, e.g. singlet, triplet, corresponding to the spin multiplicity.
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