Synthetically Driven Elaborations
Project description
Syndirella
👑 Synthetically Directed Elaborations
Syndirella is a tool for generating and scoring synthetically practical elaborations of molecules designed from fragment screens. Starting from the retrosynthetic analysis of fragment merged molecules, superstructures of the original reactants are found by catalog search and filtered by selectivity issues. The elaborated final products are defined by reaction SMARTS patterns and energy minimized in the protein with restraints to experimental data. Syndirella also suggests synthetic routes that are cost-efficient and could range from single to multiple steps, tailored to the user's needs.
https://syndirella.readthedocs.io/
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file syndirella-2.1.1a0.tar.gz.
File metadata
- Download URL: syndirella-2.1.1a0.tar.gz
- Upload date:
- Size: 11.5 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.9.20
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 7ac5fb7fb42ae75826eab76729c4e6a991be7e35c12fc64b2cc46475af67e82e |
|
| MD5 | 799d8ee9320b70b9ea25be8f27fc3ae5 |
|
| BLAKE2b-256 | 52827f120c37853eebb61790b7f01f44052a3486702df39a2eee692acef8f474 |
File details
Details for the file syndirella-2.1.1a0-py3-none-any.whl.
File metadata
- Download URL: syndirella-2.1.1a0-py3-none-any.whl
- Upload date:
- Size: 11.3 MB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.1 CPython/3.9.20
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 81a25411db690db5f809a105d5ed85ea236860adfe1ea2370b23dcba3224438a |
|
| MD5 | eddf4def5ec1c7435f72b95962860570 |
|
| BLAKE2b-256 | 09fef552493766fd7c8654ba530b5ae01dbaa66beb4929253a0351b233ef4c75 |
