Skip to content

Commit fadd328

Browse files
stsoukoclaude
andcommitted
docs: an ester's alkyl half claims it, whichever row the acyl half matches
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
1 parent 4214f4e commit fadd328

1 file changed

Lines changed: 5 additions & 4 deletions

File tree

‎docs/reactions.rst‎

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1065,8 +1065,8 @@ How a Corpus Row Composes
10651065
table, ``reactions.tsv``, and one id space. It is keyed by the name ``reaction=`` selects on, and each
10661066
value is that name's whole **family** of rows: ``amidation`` holds one per acyl source and N-H partner.
10671067
A row does not carry a SMIRKS string of its own: it names **slots** by the functional-group name they
1068-
take, out of ``functional.tsv``, and its ``product`` column patches the atoms those groups number. The template is composed from the two lazily, and cached for the
1069-
table as a whole.
1068+
take, out of ``functional.tsv``, and its ``product`` column patches the atoms those groups number. The
1069+
template is composed from the two lazily, and cached for the table as a whole.
10701070

10711071
A group leaves its **leaving group unnumbered**, so the atoms it numbers are the ones it means to keep --
10721072
and keeping them is the product side's job, deletion being by absence. Adding an atom to a group
@@ -1314,8 +1314,9 @@ An unknown name raises ``ValueError`` listing every name ``protective.tsv`` has.
13141314

13151315
An ester reports its alcohol half as a ``carboxyl_*`` group -- ``CC(=O)OC(C)(C)C`` is ``carboxyl_tbu``,
13161316
revealing acetic acid -- and the ether of the same group stays ``hydroxyl_*``. Where the acyl half is
1317-
itself a protecting group the larger row claims the ester, a tie falling to file order: tert-butyl
1318-
benzoate is ``hydroxyl_benzoate``, benzyl benzoate is ``carboxyl_benzyl``.
1317+
itself a protecting group the alkyl half still claims the ester, which reads as a protected acid:
1318+
tert-butyl benzoate is ``carboxyl_tbu``, methyl pivalate ``hydroxyl_methyl``, benzyl acetate
1319+
``carboxyl_benzyl``.
13191320

13201321
**The enumeration unit is the site, not the rule**, because chemistry is not deterministic: a reagent
13211322
that *can* cleave every Boc does not thereby cleave every Boc, and controlled mono-cleavage of a

0 commit comments

Comments
 (0)