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@dalke@toots.nu

Post #1978208

2026-04-16 17:45 UTC

@molecule EState atom typing is 30% faster with the new SMARTS extension. old time: 15.32 (EState atom typing with recursive SMARTS) new time: 10.59 (EState atom typing with my new notation) other time: 18.38 (Python startup/overhead and parse time) Nicer to read too, for orbital configuration patterns. Compare: [PX3#-3H2] [PX3#-3H1] [PX3#-3H0] [PX4#-3#=1H0] vs [PX3H2]-[!#1] [PX3H1](-[!#1])-[!#1] [PX3H0](-*)(-*)-* [PX4H0](=*)(-*)(-*)-*

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