AutoSolveX
AutoSolveX: Automated structure solution and refinement for small molecules is a SHELX-based GUI.
Key Features
- User-Friendly Interface: Simplifies structure solution and refinement for small molecules using SHELX.
- Batch Processing: Handles large numbers of datasets with automated workflows.
- Versatility: Supports SCXRD and 3D ED data.
Installation
Requirements
- Operating Systems: macOS, Windows or Linux.
- Software Dependencies:
Steps
Install from TestPyPI
AutoSolveX version 0.3.0 is currently available through TestPyPI:
pip install -i https://test.pypi.org/simple/ autosolvex==0.3.0
Will be available later
- Install via pip:
pip install autosolvex
For older versions, use:pip install autosolvex-[version_name].zip
- Manual installation: Follow the steps in the Tutorial for AutoSolveX.
Usage
Command-line Usage
- Launch the GUI:
autosolvex
Note: The first launch may take slightly longer as dependencies initialize.
GUI pages
AutoSolveX is organized into multiple working pages:
- Solution and Refinement: Automate structure solution and refinement.
- Guest Refinement: Automate guest refinement.
Documentation
Detailed guides and examples can be found in:
Authors and Acknowledgments
Developed by Sofiia Butonova and Yinlin Chen with contributions from Xiaodong Zou at Stockholm University. Special thanks to the SHELX and Olex2 teams for their support and resources.
License
The software is licensed under the BSD 3-Clause License.
1 maintainer
Metadata
1 maintainer
Release files for autosolvex 0.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| autosolvex-0.3.0.tar.gz | 2.0 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| autosolvex-0.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 3.8 MB
Release files / autosolvex-0.3.0.tar.gz
| Download URL | autosolvex-0.3.0.tar.gz |
|---|---|
| Size | 2.0 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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|
|
BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.11.9
|
Release files / autosolvex-0.3.0-py3-none-any.whl
| Download URL | autosolvex-0.3.0-py3-none-any.whl |
|---|---|
| Size | 1.8 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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|
|
BLAKE2b-256 checksum How to use checksums |
acdc955b75bb5cc7d35224e3a6995c9348d1e0acd1111d7911d66066d8ad0443
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.11.9
|
Security for autosolvex 0.3.0
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