Orca6 input file generator from SDF files
Project description
qmrun
qmrun is a small python utility for running Orca6 computations all over the structures in a V2000 SDF file
Requirements
python3 rdkitInstallation
pip install qmrunRunning qmrun
In windows qmrun must be run inside a powershell console. The orca.exe file should be in the path In MacOS and Linux the orca executable file should be installed in $HOME/software/orca_6/orca
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
qmrun-0.1.4.tar.gz
(4.5 kB
view details)
File details
Details for the file qmrun-0.1.4.tar.gz.
File metadata
- Download URL: qmrun-0.1.4.tar.gz
- Upload date:
- Size: 4.5 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.1.0 CPython/3.13.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
dfd21d73ccb2786a032b3cd6538335225fba9d67abdcc086561d991ceabfd94b
|
|
| MD5 |
1f7fb5c982af5033840d98789d43be62
|
|
| BLAKE2b-256 |
8425c3af3ecd7d8a6873e545d8f56a1b0e69bb153cd3440d3daa09dbb7448ddd
|
