guillaume godin

GetTotalNumHs() return zeros after Chem.AddHs()

9

using this test case I have an issue with GetTotalNumHs smi='C' mol = Chem.MolFromSmiles(smi) mol=Chem.AddHs(mol) nAtoms = mol.GetNumAtoms() for i in range(nAtoms): at = mol.GetAtomWithIdx(i) print(at.GetTotalNumHs()) this return 5 zeros

Error on reaction smart parsing

1

**Describe the bug** Trying to read this corrupted smart rxn I have the following error is there a workaround ? There are 9 cases like this in USPTO 1M dataset....

Compilation test pickle failed with RDKit 2018.09.1

1

after adding in compiler.js 'libRDKitDepictor.so', 'libRDKitcoordgenlib.so', 'libRDKitmaeparser.so', and changing deps to 2018.09.1 there is an issue with pickle testcase: FAIL __tests__/rdchem/pickle.js ● Console console.log __tests__/rdchem/pickle.js:10 mol from Smiles console.log __tests__/rdchem/pickle.js:12...

general comment on rdkit

1

The port of the python part is always more difficult ... we need to find a process for pure python code.

TF upgrade 2.10

3

I try colab demo and get this error AttributeError: module 'tensorflow_probability.python.bijectors' has no attribute 'AffineScalar' can you fix it ? BR

Is there a way to have MEGAN parameter similar to like any other ones ? for example : ``` "model": { "class_name": "make_model", "module_name": "kgcnn.literature.rGIN", "config": { "name": "rGIN", "inputs":...

cannot run the code on M1 new versions

3

After starting Xcode 12 I have those errors: 2021-02-19 10:30:10.855012+0100 Temperature[23779:2995066] [Nib Loading] Failed to connect (BetteryTempLabel) outlet from (Temperature.ViewController) to (NSTextField): missing setter or instance variable 2021-02-19 10:30:10.855081+0100 Temperature[23779:2995066]...

py 3.9 version

3

is there a way to have also python 3.9 version ?

In version kgcnn 3.1, I've got a strange error related to this error https://github.com/tensorflow/tensorflow/issues/62607 Is it possible to set or expose in the configs layernorm epsilon parameter in order to...