-
### Discussed in https://github.com/rdkit/rdkit/discussions/5227
Originally posted by **ddsneo4j** April 22, 2022
Hi,
unfortunately, the RDKit nodes "RDKit Canon Smiles" and "RDKit to InC…
-
@brindakv reports that `util/make-mmcif.py` does not correctly read `_ihm_cross_link_list.linker_type`, such that it is set to "none" on output.
-
Hello,
I'm trying to get SMILES from cdxml but I always get no H in the output. Is there a clever way to solve this?
Thanks
-
[ELIKOB.zip](https://github.com/SiMolecule/centres/files/9113909/ELIKOB.zip)
I've attached a molecule that has the two nitrogen centers labeled as "S" via Rule 3 (at least according to the jsmol in…
-
This error is occurring for the methylformate example
Reading input file "/home/francis/RMG/OW/methylformate1/input.py"...
# Data sources
database(
thermoLibraries = ['primaryThermoLibrary',…
-
This is more of a question than anything else.
I recently modified a Java 8 application to use jna-inchi. It works fine locally but when called from a servlet running under Tomcat, there is an excep…
-
Currently WASM and remote API don't have a way to get inchi-key.
This functionality should be added to "convert" function.
-
Jack,
It would be nice to be able to pass in multiple values to a query. It seems you have provided [one example of how to do it](https://github.com/jackrusher/mundaneum/blob/master/src/mundaneum/e…
-
Hi @PaulThiessen,
@RaoulWolf and I were wondering if there was an easy way to provide (or compute) a count of the components (found in the inputs) in the outputs of the standardizer.
e.g.
#…
-
Just tried to do a release but got stuck with the custom taglets... (cdk-build-util) which I've been putting off updating. The APIs for all of these changed in Java 9+, so basically it all needs a rew…