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Is there a way to process SMILES using the inchi executable?
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- RDKit Version: 2020.03.3
- Operating system: Windows 10
- Are you using conda? Yes
Hello! I try to get random SMILES for a molecule but faced the issue. And this problem occurs only in case o…
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Develop this function -
//pre: molecule is a valid SMILES notation i.e. CC(CCC(C)=O)C which is 5-methyl-2-oxohexane
//post: a vector is returned that contains each chain and the point it branches …
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**An RDKit smiles roundtrip breaks coordinate embedding for a number of molecules.**
- RDKit Version: 2018.09.1
- Platform: Ubuntu 18.04 LTS
The original problem was described on [t…
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### What would you like to be added?
Is it possible to render a structure inside a dataview query?
Instead of showing the smiles string for each result returned, display the structure instead.
I do…
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I'm very interested in your work and think it is excellent work. I have a question about how the mu (1.5) and sigma (0.5) in the scoring_define.csv file of the latent_distance were obtained. The SMILE…
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While using the "shared DEL analysis app", Andrew and Shuang have reported getting the 'disconnected from server' error every time trying to get the SMILES of a particular compound (Data retrieval-->g…
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I'm trying to use LSTMs to predict a molecular property. I was writing my own code but then I found out that OpenChem has more or less everything I need already.
I have a question regarding data sp…
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I think, we must add some smiles to chat, and good case will be the Emoji. We can do it by add react components like that: [react-emoji](https://www.npmjs.com/package/react-emoji) & [react-emoji-picke…
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Not necessary, automatically show "filling" state upon assignee = current user