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## Context
H: subsidising viewer engagement would result in driving the metrics up and make product more attractive for creators and viewers.
## Scope
Develop events tracking system that tra…
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I've run into issues with the docking procedure, using codes from [here](https://github.com/asapdiscovery/asapdiscovery/blob/main/examples/docking_and_scoring.ipynb).
I was docking a new ligand into …
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**Description**
Descriptors essentially explain a molecule's structure and prevent confusion between completely different molecules. Based on SashaSemenishchev comment from Feb 20 regarding the use…
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These nine Series 4 compounds (synthesized at University College London) have been tested for activity (at https://github.com/OpenSourceMalaria/Series4_PredictiveModel/issues/34). Please find the deta…
qxsml updated
2 weeks ago
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* PIGT version:
* Python version: 3.9
* Operating System: centos
### Description
Ran:
```
neuralplexer-inference --task=batched_structure_sampling \
--input-receptor …
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## Environment Information
Open Babel version: 3.1.0
Operating system and version: M1 Mac running Sonoma 14.5
## Expected Behavior
Expected `obabel -:"CCO.OCC>>CCC" -O output.cdxml --ge…
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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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# SPMM_models.py
print(text_input.input_ids[:4], prop[:4], text_input.input_ids.shape)
exit()
>>> tensor([[2, 2, 1, 3],
[2, 2, 1, 3],
[2, 2, 1, 3],
[2, 2, 1, 3]], devic…
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您好:
很感谢您的代码,相对于unimol的(https://github.com/dptech-corp/Uni-Mol)安装,您的代码安装更具有逻辑性和可重复性,对我的帮助很大。但是有一个问题,就是在您代码的结果文件中(result文件中的输出),有点困惑为啥不输出test的预测打分的呢?而是以一行的形式展开,是有特殊的意义吗?
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Currently, canonical SMILES are being used to ...
- split the training set into cross-validation folds (create_training_sets.py)
- tabulate the frequency with which unique molecules appear in any …