-
Ok, complicated issue incoming:
I have 2 database servers (A and B [note to myself: A = remote, B = local) with the same schema, but because of "I do not really know why" (versions blabla) the sche…
-
In certain cases, unspecified E/Z information is encoded as known (or known E/Z information is lost) based on tautomer generation.
## Example 1
Consider the following two structures, which have the s…
-
@matteoferla knows something about this - link up with Tim and Jenke
-
### Steps to reproduce
In packages.yaml, having:
```
rocm-openmp-extras:
buildable: false
externals:
- spec: rocm-openmp-extras@5.7.1
prefix: /opt/rocm-5.7.1
```
is not en…
-
In certain cases, explicit hydrogens seem to cause trouble for the atom-labelling layer of the hash. In these cases, it seems that the smiles generated by the standardizer produces a different hash th…
-
### Steps to reproduce the issue
```
$ spack spec -I lammps@20220623 %gcc@11.3.0 target=zen3 +kspace +manybody +molecule +opt +openmp-package +openmp +reaxff +kokkos ^kokkos +cuda +cuda_constexpr +c…
-
The WarnOnEmptyStructure option is broken since 1.06.
```
InChI version 1, Software v. 1.06 (inchi-1 executable)
Linux 64-bit Build (gcc 4.8.5 20150623 (Red Hat 4.8.5-39)) of Dec 19 2020 21:02:1…
-
When I run the following code runs, it produces this exception:
java.lang.IllegalArgumentException: graph was acyclic
It would be more useful if the method returned an empty ring set.
String …
-
![image](https://user-images.githubusercontent.com/3834812/175425261-caf1d32e-8d07-447c-a903-33cabdc4b3d1.png)
And why is it calling a copied version of the class named SmartXLogPDescriptor instead…
-
**Steps to Reproduce**
1. Go to Macromolecules mode - Flex mode
2. Open RNA tab - Nucleotides section
3. Put any monomers from that section to the canvas (it was 5AmdA in my case)
![image](https:/…