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```
Make messages read smiles and shows them as icons!
Ex. :) to be presented as this
http://images.freewebs.com/Images/Smilies/Round/biggrin.gif
If you agree with this i can search for icons and sy…
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We found there are two different smiles for Aspirin that are interpreted as the same structure through Chemdraw however this is not the case for CAR. It abbreviated the molecule to a methylamide. Does…
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After discussing at the [October 2024](https://github.com/OpenSourceMycetoma/Monthly-zoom-meetings/issues/27) meeting, I've been looking through the MMV boxes for benzoxazole structures so that @Andre…
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Hi! Great idea maintaining Mordred! I wanted to let you know that, for some smiles, [this line](https://github.com/JacksonBurns/mordred-community/blob/23a3a3967968e9585b821de97ffca6095ff580d7/mordred/…
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I am trying to train a multiclass classification model using the following command:
```
chemprop train \
--data-path $DATASET \
--task-type multiclass \
--output-dir $MODEL_DIR \
--num-workers…
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### Summary
Some (or all of) the REINVENT models in the Ersilia Model Hub have an unconventional output in JSON format, mainly because there is an `outcome` header in the `service.py` file. We need t…
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Currently, it is difficult to handle errors when parsing various representations of a chemical structure (such as SMILES, Molfile, etc.) via RDKit Python API. On success, the MolFrom... methods return…
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**Describe the bug**
Using the isomeric SMILES for this [molecule](https://pubchem.ncbi.nlm.nih.gov/compound/PCSK9-macrocyclic-peptide-inhibitor-MK-0616#section=Isomeric-SMILES), nitrogen(atom 27) ge…
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Hi partridgejiang - I was playing with the smiles implementation and noticed possible incorrect smiles string for species containing unpaired (radicals) electrons. For example, an isopropyl radical s…
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## Что хотим?
Хотим описать молекулы какими-то признаками. В данной задаче хотим чтобы это признаки были MorganFingerprints (или более усовершенствованный алгоритм ECFP
Подробнее что это, можно по…