-
Hi everyone,
I was wondering if anyone could shed light to an issue I'm having in Mobi.
I was attempting to create a tumor compartment in Spatial Structures based off of the mechanistic tumor pr…
-
Currently, in treating asymmetric tops for SPCAT input, the reduction (A vs S) is specified by the presence of `Delta_J` vs `D_J` in the YAML containing molecular constants. However, there is no expli…
-
Hi, I'm very interested in implementing the fragmentation tree(FT) method from SIRIUS, ideally a function that takes one molecular formula candidate and MS2 spectra as the input, and returns a FT alo…
-
Submitting Author Name: Raoul Wolf
Submitting Author Github Handle: @RaoulWolf
Repository: https://github.com/RaoulWolf/chemspiderapi
Version submitted: 0.0.2 2021-03-15
Editor: @jooolia
Review…
-
It would be good if you could declare constraints on 13C atoms during formula assignment.
For example I would like to use the following constraints:
_C4–50,H4–100, O2–40, N0–2, S0–1, 13C0–1_
…
-
How can we enter the formula of compounds like FeO2.33 or A0.2B0.8Se etc.?
-
### Current status
As of now, the volume and surface area values are given for single molecules or unit cells.
### Issue
It is simple but not straightforward to compare data calculated with M…
-
Currently, this only works for molecular formulas.
May be find to add this as `Q.PEPTIDER.Q`, and parse everything between the periods as a peptide sequence to be calculated.
-
I am trying to change some parameters to get correct results from SiriusAdapter and I noticed that there are a few that don't work in pyOpenMS:
-sirius:elements_considered Set the allowed elem…
-
## Description of bug / unexpected behavior
trying to set up logging in a config file fails
## Expected behavior
logs written to a file
## How to reproduce the issue
Code for reproduci…