no_regioisomer filter could be useful #57

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opened 2025-10-14 17:03:55 -06:00 by navan · 0 comments

navan commented

2025-10-14 17:03:55 -06:00

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Originally created by @KramerChristian on 11/29/2019

Double- and triple-cuts can produce regioisomers, where the constant parts are just swapped. Examples are these transformations:

Double cut: [:1]CC1(CC1)[:2] >> [:1]C1(CC1)C[:2]
Triple cut: [:1]c1cc([:2])c([:3])cc1 >> [:1]c1cc([:3])c([:2])cc1

It may be useful to not store these transformations in order to reduce database size, in particular for triple cuts. If implemented, it would be good if these filter can be set separately for double and triple cuts.

*Originally created by @KramerChristian on 11/29/2019* Double- and triple-cuts can produce regioisomers, where the constant parts are just swapped. Examples are these transformations: Double cut: [*:1]CC1(CC1)[*:2] >> [*:1]C1(CC1)C[*:2] Triple cut: [*:1]c1cc([*:2])c([*:3])cc1 >> [*:1]c1cc([*:3])c([*:2])cc1 It may be useful to not store these transformations in order to reduce database size, in particular for triple cuts. If implemented, it would be good if these filter can be set separately for double and triple cuts.