-
I recently downloaded v1.0.3 for the purpose of animating frequencies of output files in addition to programs like Molden and GaussView, and I cannot open anything. I've tried Gaussian 09 output file…
cryos updated
8 years ago
-
Enhanced natural organic matter workflow
The natural organic matter (NOM) direct infusion Fourier transform mass spectrometry (DI FT-MS)
workflow has been applied to diverse environmental samples. How…
-
Operating system and version: Windows 11
Mzmine version 4.2.0
In previous versions of MZmine, the function I am trying to use was called MS/MS Spectral Networking. When attempting to use the curre…
-
Forcite is based on Molecular Dynamics which can research diffusion coefficient, radial distribution function (RDF/ CN, coordination number) and 回转半径. There are two important parameters, Forcefield (力…
-
Defect description:
There is no correct answer for question 3. It show wrong answer for true as well as for false.
Steps to reproduce the issue :
1.Go to this [link](http://mi-iiith.vlabs.ac.in…
-
Defect description:
There is no correct answer for question 3. It show wrong answer for true as well as for false.
Steps to reproduce the issue :
1.Go to this [link](http://mi-iiith.vlabs.ac.in…
-
Hi! I wonder if you have any plans on implementing more state-of-the-art molecular representation learning models such as those in DeepChem. Others that haven't been incorporated into other librarie…
-
**[Original report](https://bitbucket.org/dan2097/opsin/issue/96) by Alex Clark (Bitbucket: [aclarkxyz](https://bitbucket.org/aclarkxyz), GitHub: [aclarkxyz](https://github.com/aclarkxyz)).**
-------…
-
### Problem
Hi, we started recording chemical compositons to food and colour additive lists used in food in our open source chemical knowledge graph.
We recorded chemical lists of a Mango:
htt…
-
- [x] Break up cmake file into library and executable (to simplify work of adding multiple executables).
- [ ] Create a test for energy calculations.
- [ ] Build class/template-based i…