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New term request Methylhex-enedioic acid high in urine (elthat_200509174859):
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### Summary
The Hub has grown fast in the last months, and as such we need to make sure the models are reproducible and give the expected results, as some small bugs might have happened inadvertent…
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Hi @alexchao32
Thanks for your new records in https://github.com/MassBank/MassBank-data/pull/244 :-)
We've just crunched the data for PubChem and one SMILES failed the deposition:
`CC[N+](CC…
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In the [unique_id](https://docs.datamol.io/stable/api/datamol.mol.html#datamol.mol.unique_id) function, an MD5 hash is computed on the InChi key.
According to the InChI API reference for GetINCHIK…
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Hi,
I'm trying to merge an external dataset with the compounds in the ChEMBL database. My approach is to use the `standard_inchi_key` as unique identifier. To ensure that the external dataset is pr…
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Hi!
I'm attempting to use this work as part of another project to make predictions:
https://github.com/dionjwa/ochem_predict_nn/tree/dockerize
Initially I'd like to just get this work to wo…
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[番茄红素](https://baike.baidu.com/item/%E7%95%AA%E8%8C%84%E7%BA%A2%E7%B4%A0/7171244?fr=aladdin)
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是植物中所含的一种天然色素。主要存在于茄科植物西红柿的成熟果实中。它是目前在自然界的植物中被发现的最强抗氧化剂之一。科学证明,人体内的单线态氧和氧自由基是侵害人体自身免疫系统的罪魁祸首。番茄红素清除自由基的…
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Hello
I am trying to build the project by runing
`./build-debian.sh`
```Step 19/25 : RUN cmake -Wno-dev -DPYTHON_EXECUTABLE=/usr/bin/python3 -DRDK_INSTALL_INTREE=OFF -DRDK_BUILD_INCHI_SUPPORT…
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Hi Rcdk team
I have a small question regarding isotope annotation for generate.formula.iter().
If I want to annotate possible formulae to MS peaks, limited by the number of atoms of the parent c…
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Hey, I am currently trying to train a model with my own dataset. So I pre-processed my data with the rxnutils and rxnmapper pipelines and I got my data_mapped.csv file that I would use for training.
…