rdkit

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Files

Ric d26d4b076e Support for parsing/writing SGroups in SD Mol files. (#2138 )

* Implementation of SGroups

* remove sample files test

* update gitignore with test outputs

* fix RevisionModifier

* re-enable tests

* backup commit; things seem to work so far

* some refactoring; obvious s group tests pass now

* more refactoring

* everything now out of the public API

* not sure why this was still in there

* rename functions; all tests now pass

* remove getNextFreeSGroupId; readd comment in copy SGroups

* clang-format

* squash-merge current master

* squash merge master

* Address comments on PR

- Update to current master.
- Move SGroup parse time checks to SGroupChecks namespace.
- Store SGroups in ROMOl as vector<SGroups>.
- SGroup methods return referenes instead of pointers.
- Use atom/bond/sgroup indexes for properties instead of pointers.
- Have SGroups inherit from RDProps; move properties to RDProps.
- Remove trivial/unused methods.
- Add a link to the SD specification atop SGroup.h

2019-01-22 15:42:27 +01:00

Catalogs

Fix (most of) mem problems (#2123 )

2018-10-29 14:33:26 +00:00

ChemicalFeatures

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074 )

2018-10-11 17:35:23 -04:00

cmake

Update build rules for coorgen & maeparser (#2184 )

2019-01-06 06:28:00 +00:00

DataManip

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074 )