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Example for first drug in drugs.ldjson:
```
"inchikey": "AAKJLRGGTJKAMG-UHFFFAOYSA-N"
...
"drug_class": "AAKJLRGGTJKAMG-UHFFFAOYSA-N
```
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Some functions return huge (messy) lists.
Add extractor functions to extract and clean desired parts (e.g. solubility, inchikey, etc...).
- [x] `cas()`
- [x] `smiles()`
- [x] `inchikey()`
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e.g. queries should be of lenght 1.
See also issue #31
- [x] input of lenght one
- [ ] functions to check type of input
- [x] CAS
- [x] inchikey
- [ ] inchi
- [ ] check input in functions
- …
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split multiple inchikeys:
```
BFPGVJIMBRLFIR-GUCBCRIZSA-Nidentifier for no stereochemistry:ZXQYGBMAQZUVMI-UHFFFAOYSA-N
```
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So far Inchikey links to Chemspider. It might be more interesting for the people to link to Google instead in order to get more secondary information?
tsufz updated
8 years ago
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Together with innovations in the database model, we may publish a new record format in order to make map the new database structure.
tsufz updated
8 years ago
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```
cs_inchikey_csid(inchi = 'KYOUEHWYDNYHAL-IOORBXIBSA-N')
http://www.chemspider.com/InChI.asmx/InChIKeyToCSID?inchi_key=KYOUEHWYDNYHAL-IOORBXIBSA-N
[1] ""
```
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GO uses the string "H2O" in the text definitions for many reactions. This would seem to be a perfectly acceptable and unambiguous abbreviation for CHEBI:15377
However, CHEBI does not provide this inf…
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Similarly to https://github.com/chembl/IDG/issues/19 we should have a function to retrieve data from chemspider, python packages that can be useful are https://pypi.python.org/pypi/bioservices/1.3.6 a…
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The text search in category InChI/InChIKey does not work. No results are returned from the search. This occurs via the public webapp and via the web service.
Reported by: jannahastings