-
Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
-
I want to obtain the chemical name for each metabolite in the EnzymeMap dataset. Specifically I'm interested in the balanced reactions. However, with the files provided it seems that there are about 2…
-
We need two kind of benchmarks:
- regression benchmarks check the speed of a given algorithm;
- comparison benchmark check the speed of a given simulation for comparison with other codes.
Benchma…
-
A collection of issues and narrative saga related to orbital rotation.
### Related issues
See #3564 on getting the variational parameter indices correct (still not fixed). #2023 is vague (no re…
-
While processing a small molecule MicroED dataset in `DIALS 3.dev.905-gd74643ba9`, I encountered a strange behavior of `dials.cosym`.
The attachment [221128_cosym_bug.tgz](https://github.com/dials/…
-
Hi,
I have toy sample with only one barcode, and I used kallisto bus to create gene matrix.
I want to create a plot of reads vs UMIs for each gene.
The out put is, obviously, already collapsed and …
-
Cyclic unspecified bonds are classified as single:
```
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
mol = Chem.MolFromSmiles('N~1CCN~[Cu+2]1')
mol
```
![image](https://…
-
#600 and #609 restructured `dnatracing.traceDna` to work on a single grain and introduced the ability to select skeletonisation using [scikit-image](https://scikit-image.org) methods ([Zhang, Lee or T…
-
only rpb11 has this.
Check whether these are staying or going
-
Currently, the parser will throw an error if the version of fort.44 is not equal to 20130210 or 20170328. In b2plot source files I found the references to the following versions of fort.44: 960511, 96…