GoForth
EuroMUG'99 -- 28-29 October 1999 -- Cambridge, UK
Jeremy Yang

Combinatorial Chemistry

Example: Diazepam analogs

Kludge: "Ye olde phony-atomweight trick"

Transforms:
[*:1][1*].[*:2][101*]>>[*:1][*:2]
[*:1][2*].[*:2][102*]>>[*:1][*:2]
[*:1][3*].[*:2][103*]>>[*:1][*:2]
[*:1][4*].[*:2][104*]>>[*:1][*:2]

Reactants:
C([1*])9N=C(c8c([2*])cccc8)c7cc([3*])ccc7N([4*])C9=O
[101*]-Cl
[101*]-Br
[102*]-Cl
[102*]-Br
[103*]-C(=O)C
[104*]CC

Products:
C(Cl)9N=C(c8c(Cl)cccc8)c7cc(C(=O)C)ccc7N(CC)C9=O
C(Cl)9N=C(c8c(Br)cccc8)c7cc(C(=O)C)ccc7N(CC)C9=O
C(Br)9N=C(c8c(Cl)cccc8)c7cc(C(=O)C)ccc7N(CC)C9=O
C(Br)9N=C(c8c(Br)cccc8)c7cc(C(=O)C)ccc7N(CC)C9=O
... + SURPLUS REACTANTS (must be discarded)

EuroMUG'99 -- 28-29 October 1999 -- Cambridge, UK

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