-
- Request for allowing more than one value for the `rdfType` attribute.
> The rationale here is to enable types from different ontologies/vocabularies to be provided, for example:
- [x] a type …
-
I'm compiling rdkit_2016_09_2 using boost_1_62_0 on OS X 10.10.5 using clang Apple LLVM version 7.0.2 (clang-700.1.81) and a locally built Python 3.5 in its own virturalenv.
During the build proces…
-
I’ve noticed that the results I get using the command line tool aren’t the same as the results I get using the web app. These are the first 10 results from the web app and the command line, respective…
-
Wikidata has a lot of exposures associated with symptoms/disease. From NIOSH?
https://github.com/cmungall/environmental-conditions/tree/master/src/resources/wikidata
- [ ] gap analysis of wikidata ex…
-
**Is your feature request related to a problem? Please describe.**
The toolkit, and our software in general, should raise descriptive, custom exceptions instead of re-using built-in exceptions.
…
-
hi Partridge,
How do I load a smiles string? I followed this git hub issue: [link](https://github.com/partridgejiang/Kekule.js/issues/250)
```javascript
Kekule.OpenBabel.enable(() => {
…
-
The code
```
toolkit_wrapper = RDKitToolkitWrapper()
rdmol = molecule.to_rdkit()
molecule_copy = Molecule(rdmol)
mol_smi = molecule.to_smiles(toolkit_registry=toolkit_wrapper)
mol_copy_smi = mo…
-
**Here we describe the process of:**
1. creating a master INDEX ([INDEXofOIL186Dictionaries.md](https://github.com/petermr/CEVOpen/blob/master/dictionary/INDEXofOIL186Dictionaries.md))of [DictionaryN…
-
Please see https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=954351
During compilation it bugs out at -
```
> -- Configuring done
> CMake Error at Code/cmake/Modules/RDKitUtils.cmake:153 (…
-
The following example from PCP documentation:
`import pubchempy as pcp
c = pcp.Compound.from_cid(5090)
print(c.molecular_formula)`
results in
`SSLCertVerificationError Traceback …