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Currently for CHIKV_Mac these similar molecules are assigned four different compound ID's
- `OC[C@@H]1CCC[C@@H]1Nc1ccc2[nH]cnc2c1Cl`: v4a
- `OC[C@H]1CCC[C@@H]1Nc1ccc2[nH]cnc2c1Cl`: v5a
- `OC[C@@H…
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Hello,
I've encountered an issue in JSME(v2023-07-31) regarding the rendering of structures from SMILES notation. When attempting to draw S-alkyl dibenzothiophenium using the SMILES string c4ccc([s…
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Hi,
Thank you for sharing the code.
I realize that I am repeating the issue that has been closed about a month ago but I can't get
python phakinpro.py --help to work. The command silently clo…
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Need to create a new function in car.utils that generates the entire platemap (index, target name, smiles, MW, reactant smiles, reactant MW) from the plate ID rather than pulling individual parts of t…
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Hi ChEBI team,
based on https://github.com/ebi-chebi/ChEBI/issues/4364 I decided to run some queries on ubergraph to check for more potential duplicates. I've spot checked a few terms from the quer…
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### Is your feature request related to a problem? Please describe.
The `DatasetFactory` could have functions that support detecting the problems in polaris-hub/polaris-recipes#11 such as duplicate it…
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Hi,
i was trying to train a model from chembl database. successfully trained without any issues. but when i try to optimize the model.
The smiles output that generated seemed very irrelevant. ie s…
erbb2 updated
2 years ago
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Steps to reproduce:
1. npm create vite@latest
2. choose React, typescript
3. install libs "ketcher-react": "^2.24.0", "ketcher-standalone": "^2.24.0",
4. invoke libs in component, for example:…
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Hi,
Thanks for this project, it looks like it could be really helpful. Sorry if this is a stupid question but I was wondering, once I've tokenized a set of SMILES using the pre-trained SMILES model…
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C1C1 is used by Andrew Dalke in http://ctr.wikia.com/wiki/Chemistry_Toolkit_Rosetta_Wiki as an example of a SMILES error which ought to be caught and reported. OB converts it to CC (not even C=C, whic…