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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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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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https://github.com/cdk/cdk/actions/runs/8958298656/job/24602378247
```
[INFO] Scanning for projects...
Warning:
Warning: Some problems were encountered while building the effective model for or…
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I'm converting from CentOS 7.9 to RHEL 7 using convert2rhel.
I had 568 third-party packages which generated an internal command line of over 25K characters.
Trying multiple times, each time the …
Jskud updated
3 months ago
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**I can't find a way to ignore RDKit's warnings**
I'm using RDKit version 2019.03.4; I haven't been able to suppress the warnings that
pop up when trying to convert a SMILES string to a molecule …
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We will work on two main parts:
MZMine (java)
Quality control (python)
Let's discuss here how we can best separate what we implement where, to reduce the overlap. Based on our discussion via zoo…