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Description
moldrug is a Python package for drug-oriented optimization in the chemical space. It uses a Genetic Algorithm (GA) as a search engine in the chemical space and CReM library as chemical structure generator.
You can try it out before any installation on Binder.
You can use moldrug-Dashboard to process the results.
Documentation
The installation instructions, documentation and tutorials can be found online on ReadTheDocs.
Issues
If you have found a bug, please open an issue on the GitHub Issues.
Discussion
If you have questions on how to use moldrug, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.
Citing moldrug
Please refer to the citation page on the documentation.
Funding
This project received funding from Marie Skłodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University in collaboration with the pharmaceutical company Boehringer Ingelheim.
1 maintainer
Metadata
1 maintainer
Release files for moldrug 3.7.3
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 | |
|---|---|---|---|---|
| moldrug-3.7.3.tar.gz | 305.6 kB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| moldrug-3.7.3-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 613.5 kB
Release files / moldrug-3.7.3.tar.gz
| Download URL | moldrug-3.7.3.tar.gz |
|---|---|
| Size | 305.6 kB |
| 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 | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/5.1.1 CPython/3.10.14
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Release files / moldrug-3.7.3-py3-none-any.whl
| Download URL | moldrug-3.7.3-py3-none-any.whl |
|---|---|
| Size | 307.9 kB |
| Tags | Python 3 |
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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/5.1.1 CPython/3.10.14
|
Security for moldrug 3.7.3
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No provenance found
None of the files in this release were uploaded with provenance metadata.
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