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Data from https://www.science.org/doi/10.1126/science.aar5169 for reaction yield prediction task.
I will take care of that.
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When we are training a million molecules should we keep the limit_data as 5000 or we change ? What are the parameters affecting in training a set of 1 million ?
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In the context of the question "what treats common cold", we are getting back several related concepts around zinc. There's Zinc, Zinc Lozenge, Zinc Gluconate, and Zinc Gluconate Lozenge.
Zinc Glu…
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drug_DFP.pkl以及其他pkl文件中的每行药物的顺序,是跟drug_index中药物行相对应吗
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[97320630003100S1_2.pdf](https://github.com/Global-Chem/global-chem/files/12805267/97320630003100S1_2.pdf)
Here's the paper and we need to abstract table 2 I believe.
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with load_model_from_directory(model_dir) as model:
embeddings = model.encode(smiles)
"WARNING:tensorflow:From ****\tensorflow\python\util\deprecation.py:576: calling function (from tensorflow…
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Get rate constants / half-lives from EPI Suite!
Kurt has added this feature to the EPI wrapper, now the frontend needs updates.
See document: AddingQSARtoCTS_031621.docx
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When I run the command with a data-set specified in exp.json it trains the model, but does not return a file with the final encoded representation of the smiles. How can I change that?
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Dear Sir,
I could not understand how the SMILES format is converted to ECFP to feed in the input layer of the model. Moreover, I could not understand how you have calculated the known binding affinit…
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สวัสดีครับ มีพบข้อความที่ยังไม่ได้แปลใน เผ่าพันธ์ -> คุณลักษณะ เวลาสร้างจักรวรรดิใหม่นะครับ
Mod v0.71.4, Update 15/12/2023
มีคำศัพท์ดังนี้นะครับ
## Existential iteroparity
ยังหาคำแปลตรงตัวไม่ไ…