Janosch Menke

Smiles parser does throw error for invalid smiles on google collab

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I am using RDKit in Google Collab. ``` !pip install rdkit==2022.3.4 from rdkit.Chem import AllChem as Chem from rdkit.Chem.Draw import IPythonConsole ``` However, for invalid Smiles `Chem.MolFromSmiles()` does only return...

Hi I was just wondering how one would go about performing a similarity search, when the queries Smiles is not known. So I only have the array of bits. As...

Why do we use a sigmoid rather than a softmax for the last layer.

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Hi, I was just wondering why do we use sigmoid rather than a softmax activation in the last layer? Greetings Janosch

Line Break Without the Pause

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Hi, is there a way to have a Linebreak in the text without the Pause time being applied. I would only like the pause to happen after the complete Text...

Can't use non-count ECFP with useFeatures = True

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Hi I think there is an error when calculating the ECFP when setting `use_counts = False` and `use_features = True`, which leads to ECFP being used that does not use...

Hi, I was just wondering, where the DRD2 Model that is used in `Complete_Use-Case_DRD2_Demo` is from? Based on the description it seems to stem from the publication [here](https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00441-8#Sec33). However, I...

Hi, On the homepage it says that the JNK3 oracle uses a ECFP6 but in the source code of the JNK3 it appears to be using a ECFP4. Best,

How would one want to expand the NPs, lets say the LNP, to the case classification. I cant simply predict the location and scale of the Normal of the output...

Hi Guys, I was just checking a compound `NC(=O)c1nc2c([nH]c1=O)CCCC2` [CHEMBL4296953](https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL4296953) If you copy the SMILES and add it into Marvin JS found in the Advanced Search Tab. It fails to...