Files
rdkit/Code/GraphMol/QueryOps.cpp
Greg Landrum f14f8a60de Expanded support for CXSMILES features (#3292)
* move replaceAtomWithQueryAtom() and completeMolQueries() to QueryOps namespace

* support ring bonds from cxsmiles

* add a test that is still failing

* update nonHydrogenDegree query, add SMARTS extension for that

* some cleanup

* unsaturation and substitution count

* fix typo in test

* update expected result

* add linknodes

* add variable attachment points

* improve documentation of supported cxsmiles features

* clarifying the docs

* support leaving out the outer atoms in LN specs
2020-07-25 05:06:08 +02:00

23 KiB