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Hi MolSSI Team!
Thanks for all the great work you're doing to standardize quantum chemistry computations. Much appreciated 🙌
I'm doing some software development in the Martinez Group and want to…
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in [dfg-2020.concepts.csv](https://github.com/gbv/jskos-data/blob/master/dfg/dfg-2020.concepts.csv)
| level | notation | prefLabel@de | prefLabel@en |
|-------|----------|--------------|--------…
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In one of the computational chemistry training materials there is a link to https://usegalaxy.eu/u/sbray/v/hsp90-lig, which looks like this:
![image](https://user-images.githubusercontent.com/3227…
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Alright, I'm trying to install the software on a High Performance Computer, however when running it with the example test file, it gives a segmentation fault. Here is the output.
```
/Vina-GPU --c…
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### What is the expected enhancement?
As noted here https://github.com/Qiskit/qiskit-terra/pull/3866#pullrequestreview-363101880, we should have some way of validating that our mock backends ar…
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**System information**
- Have I written custom code (as opposed to using a stock example script provided in TensorFlow): yes
- OS Platform and Distribution (e.g., Linux Ubuntu 16.04): Linux Feroda 3…
njzjz updated
3 years ago
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After building git master manually on OpenSUSE Linux using `cmake -DPYTHON_EXECUTABLE=/usr/bin/python3.6 ..`
```
ralf@ark:~/rdkit> cat t.py
from rdkit import Chem
ralf@ark:~/rdkit> python3 t.…
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### Information
- **Qiskit Nature version**:
- **Python version**:
- **Operating system**:
### What is the current behavior?
when apply FreezeCoreTransformer to driver, and pass it to E…
anhph updated
3 years ago
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**Submitting author:** @DrDaveShaw (David Shaw)
**Repository:** https://github.com/DrDaveShaw/INCHEM-Py
**Version:** v1.1
**Editor:** @dhhagan
**Reviewer:** @goldmanm, @khinsen
**Archive:** 10.5281/ze…
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Currently, when a double bond has "Either" bond direction, it is depicted as a "crossed" bond:
Chem.MolFromMolBlock(Chem.MolToMolBlock(Chem.MolFromSmiles('CC=CO')))
However, the IUPAC …
d-b-w updated
3 years ago