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Hi there!
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(…
hmkim updated
3 years ago
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Hi, currently, the MassBank record HTML is a fairly plain view of the records.
With http://bioschemas.org/ we can annotate what is a formula, what a SMILES etc.
for better pickup by search engines…
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### Basic information
* My operating system: Win7 64bit
* My MZmine version: 3.0
Hi,
when running the `Prague_mzmine_batch.xml` file it happened that while processing thevinputs my `$TMPDIR…
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CREATE (n:Entity:Chemical:Compound:Structure {
luri: 'test1',
**preferred_name**: 'chloro benzene',
smiles: 'ClC1=CC=CC=C1'})
creates a node the chemical structure for chloro benzene:
The pr…
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/dongminjung/DeepPINCS
Confirm the following by ed…
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### Basic information
* My operating system: Win7 64bit
* My MZmine version: 3.0
mzMine says there is a new version available for download in the status bar, which is not true. I run `3.0` vers…
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Currently matchms has an OK basic adduct handling (in `derive_adduct_from_name()` and `derive_ionmode()` filters).
This could be improved by:
- updating the list of `known_adducts`
- Expand the `…
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I tried to run example.ipynb, but I got
FileNotFoundError: [Errno 2] File /n/scratch3/users/k/kh278/bindingdb/fold1/train.csv does not exist: '/n/scratch3/users/k/kh278/bindingdb/fold1/train.csv'
…
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ftp://ftp.expasy.org/databases/rhea/tsv/chebi_pH7_3_mapping.tsv
Options:
1. We pick the pH7.3 mapping as the canonical entry, always use that, remove others from import file
2. Create new gro…
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I find the target values in /data/qm9/train.jsonl.gz do not match to its real value in the original dataset.
For example, the QM9 id 0000001 molecule should be methane, therefore the first value of…