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**Describe the bug**
This looks like one of the edge cases in double bond drawing that @DavidACosgrove has been working on lately.
I ran into a quite peculiarly (let's put it this way) drawn molecul…
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Thanks for https://youtu.be/cSqOt-u0_sE
I am a software developer. Wants to gather knowledge in Cheminformatics.
How to calculate Energygap from SMILES ?
Is there were any way in RDKit ?
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**Submitting author:** @markus1978 (Markus Scheidgen)
**Repository:** https://github.com/nomad-coe/nomad
**Branch with paper.md** (empty if default branch): paper
**Version:** v1.2.1
**Editor:** @zhub…
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# Issue: Feature Request
**What problem does this feature request help you overcome? Please describe.**
In the DMET problem decomposition, after the bath orbitals are created and the dummy molecul…
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### Expected behavior
Similar to this [issue](https://github.com/PennyLaneAI/pennylane/issues/207), I was expecting writing logs into a log file by setting:
```
logging.basicConfig(
format='…
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Hello, feeling sorry to bothor you! When I was operating QMMM workflow using GROMACS and VOTCA-XTP, guided by the tutorials, this issue occured.
```
$ xtp_run -e mapchecker -c map_file=system.xml …
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Hello I first did a fullchem simulation using GEOS-Chem 14.0.1 and it runs correctly with the following configuration
pbl_mixing:
activate: false
use_non_local_pbl: true
However, when I pe…
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Hi!
I am trying to run your tool with splitseq technology however cellranger does not run properly.
First, I did not have I1 and I2 so I followed the guideline on your main page and created dumm…
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Please consider making the following updates to the main conference website and to our conference site on EasyChair.
- [ ] **On the conference website**: Please add the information that appears on …
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*Originally reported by* **loic hausammann (Bitbucket: [loichausammann](https://bitbucket.org/loichausammann), GitHub: Unknown)**
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Hi,
I am trying to use gra…