LinChemIn (Linked Chemical Information)
The Linked Chemical Information (LinChemIn) package is a python toolkit that allows chemoinformatics operations on synthetic routes and reaction networks.
Authors and Maintainers
Resources
| resource type | link |
|---|---|
| project page | https://linchemin.github.io |
| repository | https://github.com/syngenta/linchemin |
| documentation | http://linchemin.readthedocs.io |
| pypi page | https://pypi.org/project/linchemin |
Install for usage
1) pypi
pip install linchemin
2) clone & pip
git clone https://github.com/syngenta/linchemin cd linchemin pip install .
3) pip from git
pip install git+https://github.com/syngenta/linchemin
Install for development
git clone https://github.com/syngenta/linchemin cd linchemin pip install -e .[dev]
Testing is based on pytest
Configuration
This package requires some configuration parameters to work, including some secretes to store access credentials to database and services. After installation, and before the first usage, the use should run the following command
linchemin_configure
his command generates the user_home/linchemin directory and places into it two files:
- settings.toml populated with defaults settings. The user can review and modify these values if necessary.
- .secrets.toml containing the keys for the necessary secrets. The user must replace the placeholders with the correct values For more details please refer to the Configuration section of the documentation
2 maintainers
Metadata
2 maintainers
Release files for linchemin 3.2.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| linchemin-3.2.0.tar.gz | 133.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| linchemin-3.2.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 291.7 kB
Release files / linchemin-3.2.0.tar.gz
| Download URL | linchemin-3.2.0.tar.gz |
|---|---|
| Size | 133.8 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 | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.0.1 CPython/3.9.21
|
Release files / linchemin-3.2.0-py3-none-any.whl
| Download URL | linchemin-3.2.0-py3-none-any.whl |
|---|---|
| Size | 157.9 kB |
| Tags | Python 3 |
|
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/6.0.1 CPython/3.9.21
|
