Ricardo Rodriguez
Ricardo Rodriguez
@greglandrum, I seem to remember you said that the new stereo algorithm was not setting stereoatoms for stereobonds. Or maybe I read it somewhere. But I think it isn't marking...
A very simple example: ``` In [1]: from rdkit import Chem In [2]: m = Chem.MolFromSmiles('P') In [3]: m.GetAtomWithIdx(0).GetPropsAsDict() Out[3]: {'__computedProps': , '_CIPRank': 0, '_ChiralityPossible': 1} ``` Though it doesn't...
`GarethUtil::RandomUtil` is being used from multithreaded contexts, and the thread sanitizer is reporting a data race (sample log here: [tsan_testMultithreadedMolSupplier_log.txt](https://github.com/rdkit/rdkit/files/8501835/tsan_testMultithreadedMolSupplier_log.txt)). I think the problem is that different threads might be...
I have been playing with sanitizers lately, and the thread sanitizer does not seem happy about the removal of the InChi mutex in PR #4680. [tsan_testOInchi_log.txt](https://github.com/rdkit/rdkit/files/8500697/tsan_testOInchi_log.txt) is the log of...
This was introduced in #5385. Consider this example: ```python from rdkit import Chem mb = """7643724 RDKit 2D 0 0 0 0 0 0 0 0 0 0999 V3000 M...
This Fixes #5499 by handling STEREOANY bonds in the same way as STEREONONEs.
This is some old stuff I started, might not even work, since the commit message is "WIP", but might save us some work.
Some of the vectors of pointers which are members of the `sketcherMinimizer` class that get populated either by the `initialize()` method, or during coordinate generation do not get emptied by...
A simple example: ```python3 In [1]: m = Chem.MolFromSmiles('C') ...: ...: # No properties ...: print(m.GetPropsAsDict()) {} In [2]: s = Chem.MaeMolSupplier() ...: s.SetData(Chem.MaeWriter.GetText(m)) ...: m2 = next(s) ...: ...:...
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)