Ricardo Rodriguez
Ricardo Rodriguez
According to https://learn.microsoft.com/en-us/azure/devops/pipelines/agents/hosted?view=azure-devops&tabs=yaml#recent-updates, the image we were using, `macos-10.15`, is no longer supporter, and won't run, as in https://github.com/schrodinger/coordgenlibs/runs/16259208536 (CI run for https://github.com/schrodinger/coordgenlibs/pull/125)
Fixes #7375 The fix is easy: just add a check ring info (and the proper initialization if not found) in the second condition in `KekulizeFragment()`. Besides that, this PR does...
Fixes #7367 The cause of the issue is simply that we don't consider the `Chem.CXSmilesFields.CX_BOND_ATROPISOMER` SMILES extension when computing the registration hash. Fixing the issue is as simple as adding...
I hit this while working on the failed test in https://github.com/rdkit/rdkit/pull/7426: ```python3 from rdkit import Chem atropTestFile = '../Code/GraphMol/FileParsers/test_data/atropisomers/RP-6306_atrop1.sdf' mol = Chem.MolFromMolFile(atropTestFile) # Strip conformers so that we can't accicentally...
The registration hash should be able to distinguish between atropisomers, but that's currently not the case: ```python3 In [1]: from rdkit import Chem In [2]: from rdkit.Chem import RegistrationHash #...
Examples: ```python3 In [1]: Chem.DetectChemistryProblems(Chem.MolFromSmarts('c')) [16:41:35] **** Pre-condition Violation RingInfo not initialized Violation occurred on line 52 in file /home/rodrigue/Documents/code/rdkit_builder/rdkit/Code/GraphMol/RingInfo.cpp Failed Expression: df_init **** --------------------------------------------------------------------------- RuntimeError Traceback (most recent call...
Example: ```python3 In [1]: m = Chem.MolFromSmiles('CC') In [2]: m.GetBondWithIdx(0).SetBondType(Chem.BondType.ZERO) In [3]: mb = Chem.MolToV3KMolBlock(m) # The bond is written as "type 0", which doesn't exist in the CT file...
`MergeQueryHs` is supposed to issue a warning and fail when there's an explicit H involved in an OR query: ```python3 In [1]: from rdkit import Chem In [2]: q1 =...
While working on https://github.com/rdkit/rdkit/pull/7943 I noticed that `pyMolDraw2D` was mentioned twice in the `ctest` tests list. I thought the test had been become duplicated somehow, but it's just that the...
The final round of leak fixes (and some more). These took longer than the rest because I made the mistake of looking into the Mol Descriptor issues first, which, unfortunately,...