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#450 VicinitySampler does not try all atom combo's

open
nobody
None
5
2015-01-01
2007-01-10
Egon Willighagen
No

The VicinitySampler incorrectly claims to try all possible atom combinations. For example, C=CC=C has C1C=CC1 in the neighbourhood, but zero molecules are returned by the sampler.

Discussion

  • John May
    John May
    2015-01-01

    Suggestion - move to feature request, VicinitySample needs a rewrite.