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http://localhost:5555/molecule/OCCN1CCN%28CC%2FC%3DC%5C2c3ccccc3Sc4ccc%28Cl%29cc%5C24%29CC1
returns a bad request response:
SMILES loader: cycle 2: closing bond direction does not match pending bond…
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In the MLPDS steering committee meeting today, two companies indicated that they regularly use the interpret function and see good results from this, so they would like to see this not left out of v2.…
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So, I am trying to use Mordred to get all the features (1875) of my molecules. The Mordred package fails on 3D features given just SMILEs. For the columns of the 3D features, Mordred gives (missing 3D…
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No records found for the following queries:
1. CC coupling `[C:1].[C:2]>>[C:1][C:2]`
2. A reactant in [this reaction](https://open-reaction-database.org/id/ord-003ab9f4047746d79aa35d2d0236f0f7): `…
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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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In [tests_chembl.ipynb](https://github.com/TUCAN-nest/TUCAN/blob/bliss-canonicalization/tests/tests_chembl.ipynb) the function `graph_from_smiles()` is used to convert a SMILES string to a graph, whic…
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repair_adduct_and_parent_mass_based_on_smiles does two things. Setting the parent mass to match the smiles mass and repairing the adduct. I suggest splitting this in two different filter functions:
…
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Hello,
how can I create a `VisualGraphDatasets` from a Pandas Dataframe containing smiles strings and a target?
Best, Kai
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Thanks for the interesting tool.
How do we run multitarget with our own database(smiles) ?
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Hi,
When running Linkinvent with the attached input smiles and configuration, I receive this error:
```
Traceback (most recent call last):
File ".../REINVENT4/env/lib/python3.10/site-package…