* handle the heavy-atom degree queries differently
* Fixes#1563
* add a test for the heavy atom degree option
* Support (and test) adjustHeavyDegree in the cartridge too.
* test results
* switch from using `[D0]` to `[*]` to ensure single atom fragments are correctly handled in the pattern fingerprint;
Fixes#1496
* update expected reaction similarity results
* fix compatibility with PostgreSQL 9.2
* get tests working on pgsql92; the Makefile does not currently work
* simplify 9.2 handling
* seems to work on 9.6 and 9.2 now
* first pass at RWMol::replaceBond()
* get ready for the changes
* rename some options
add bond options (not doing anything with them yet)
update tests to reflect new options
* backup
* re-enable the rest of the tests
* a bit of header cleanup
* Fixes#1106
* First pass, basics.
Still need tests and handling of parameters.
* initial pass at including JSON parsing of options (not complete)
* handle errors while parsing json instead of just crashing the server
* updated (and working) JSON configuration
* first drawing tests
* document the new function
* it helps to save before committing
* - this should fix the problem with "Inchi" being hardcoded into PostgreSQL
* - moved the InChI check code out of the main CMakeLists.txt
into FindInchi.cmake
* refactored Bfp indexing and similarity search
* update CMakeLists.txt
* catch (and fix) inconsistent options around building static libs
* differentiate the data structures in inner and leaf pages
* code cleanup and some additional comments
* version bump
* fix renaming of cache function
* minor cleanup
* add -DUSE_BUILTIN_POPCOUNT to ${POPCOUNTFLAGS}
In Fedora land, format-security GCC warnings are treated as errors
so the build would fail like this:
In file included from /usr/include/pgsql/server/postgres.h:48:0,
from rdkit.h:40,
from mol_op.c:33:
mol_op.c:339:19: error: format not a string literal and no format arguments [-Werror=format-security]
elog(WARNING, t);
^
* backup commit
* Change the names and meanings of MolOps::AdjustQueryWhichFlags
What was there before was not flexible enough and was extremely confusing. This should clear that up.
NOTE: this does break backwards compatibility with code that uses this enum, but given that this is new and has not been
widely promoted, I suspect it should not affect that many people. The default behavior of MolOps::adjustQueryProperties()
remains the same.
* adjust to the new AdjustQueryWhichFlags
* add mol_adjust_query_properties tests to the cartridge
configuration parameter" errors on Windows with PostgreSQL 9.1
- added a dummy RDKit cartridge function call at the beginning of the
reaction.sql test to avoid "unrecognized configuration parameter" errors
with PostgreSQL 9.1
- modified reaction.out to reflect the change in reaction.sql
CMakeLists.txt
- fixed a bug in Code/PgSQL/rdkit/rdkit_gist.c which did not cause
issues with PostgreSQL 9.5 on Windows, but does with earlier PostgreSQL
versions
- removed an unnecessary conditional compilation clause from
Code/PgSQL/rdkit/rdkit.h as PostgreSQL 8.x is not supported anymore
