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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