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**Is your feature request related to a problem? Please describe.**
Creating a Topology requires you to provide bond orders and formal charges. Sometimes that information is not available, like when …
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Just activated my new Chemspider API key.
It works with the online version of Chemspider but won't work in ChemSpiPy
I am using the "Consumer Key"
cs = ChemSpider('')
c1 = cs.get_compound(236…
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See also #4 for the long discussion on this topic.
I would prefer to use CHEBI:1234 ; simply because then people see where the identifier comes from with more ease. HMDB also includes their databas…
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Having the ability to *not* link any InChI code into RInChI removes potential issues with symbol clashes and reduces the risk of other build issues.
To make this work, the end user of RInChI would …
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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 …
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The new main key for matching compounds is the InChIKey. This works very well across databases, but only when the compound has a structure. Unfortunately, we also have thermodynamic information for so…
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There have been a few mentions of the need for a chemical registration system and I thought it might be useful to collect needs/requests/desires in one thread and then I'll have a look at what might b…
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https://wwwdev.ebi.ac.uk/chebi/beta/CHEBI:53020
It seems to add the number 2 in front of the formula which needs fixing.
The Mass, InChI and InChIKey calculated are different to the ones genera…
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the database API needs to support fetch of multiple molecules and values in one go, to minimize database reads and writes
```python
# get mulitple molecules in one database read
molecules = db.…
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InChIKEY is already exportable and I'm curious if the SMILES information for a compound could also be queried/exported in the MS/MS results. Retention time prediction software RETIP requires both InCh…