Jonathan Bisson

Tautomer queries give the wrong type of bond

2

**Describe the bug** The template molecule generated from tautomer queries doesn't always correspond to the enumerated tautomeric forms. **To Reproduce** ``` tq = rdTautomerQuery.TautomerQuery(Chem.MolFromSmiles("C#N")) Chem.MolToSmarts(tq.GetTemplateMolecule()) ``` Gives: '[#6]-,=,:[#7]' However, if...

Really slow performance with some macrocycles

8

We found an issue when using coordgen with rdkit. When activating coordgen, it is extremely slow to work with such chiral macrocycles. Removing the chirality from the atoms makes it...

Related to : https://github.com/rdkit/rdkit/issues/4845 (@greglandrum) and https://github.com/schrodinger/coordgenlibs/issues/106 On arm64 only (this doesn't happen on amd64), we see failures in sketcherMinimizerAtom::clockwiseOrderedNeighbors (in sketcherMinimizerAtom) where sketcherMinimizerMaths::signedAngle returns NaN but this method can't...

Different behavior with mol and smiles when tautomerizing

3

**Describe the bug** When tautomerizing a molecule directly from a specific molfile or its smiles conversion, the behavior is different. And this behavior is extremely dependent on the structure. **To...

Ability to conserve sGroups and transfer to other molecules from Python

3

**Is your feature request related to a problem? Please describe.** When using a normalizer (and a few other methods as I could see in some open issues), the Sgroups are...

Cannot build rdkit with both python bindings and postgresql cartridge

1

**Describe the bug** Trying to build both the python bindings and the postgresql cartridge fails. **To Reproduce** ``` cmake -DRDK_BUILD_CPP_TESTS=OFF -DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_BUILD_MAEPARSER_SUPPORT=OFF -DCMAKE_BUILD_TYPE=Release -DRDK_INSTALL_INTREE=ON -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_USE_BOOST_REGEX=OFF -DRDK_BUILD_COORDGEN_SUPPORT=ON -DRDK_OPTIMIZE_POPCNT=ON -DRDK_BUILD_TEST_GZIP=ON -DRDK_BUILD_AVALON_SUPPORT=ON...