jasondbiggs
jasondbiggs
I can create a molecule for NO2, and a `ResonanceMolSupplier`, but asking the supplier if it is at the end results in a hang. ``` >>> from rdkit import Chem...
Often with this kind of issue, the culprit is my misunderstanding of the differences between SMILES and SMARTS grammar. Maybe that is the case here, but I don't see the...
A reaction is defined that breaks a bond and forms two products. When that reaction acts on a molecule and breaks a ring bond, we still get two products, and...
I believe our compilers were recently upgraded and I am now seeing failures on both intel and M1 macs ``` [ 41%] Performing configure step for 'yaehmop_project' -- The C...
I use `opsin-core-2.6.0-jar-with-dependencies.jar` as a library within a larger application. When that application is launched from the command line, I get this message printed to the command line the first...
Originally reported [here](https://github.com/rdkit/rdkit/issues/4325) I do not have a standalone example for this failure, but the coordgen call made by RDKit in this case is returning an empty conformer. ``` mol...
I am working in an environment where I can `pip` install anything, but installation via conda is not possible. Is there any interest among the Psi4 developer community to support...
Is it expected for the MMPA code to return pairs with the core set to None? ``` from rdkit.Chem import MolFromSmiles from rdkit.Chem import rdMMPA mol = MolFromSmiles("O=C1NC(=O)[C@](N1)(c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1") frag1 =...
When I run ``` obabel -icdxml mols.cdxml.txt -osdf ``` on the attached file I get a segmentation fault. It worked previously, and git bisect has narrowed it down to [this...
Using the image below, molvec version 0.9.8 is recognizing it as ethane (version 0.9.6 was finding propane). Is there something wrong with this PNG? Is there some kind of preprocessing...