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nekhbet / admetsar-service
Lets you retrieve ADMET properties for a chemical compound (defined by its SMILES code) via admetSAR v2 Service
1.0.1
2024-03-26 19:13 UTC
Requires
- php: ^8.0
- ext-libxml: *
- guzzlehttp/guzzle: ^7.8
Requires (Dev)
- phpunit/phpunit: ^9.0
README
Lets you retrieve ADMET properties for a chemical compound (defined by its SMILES code) via admetSAR v2 Service (http://lmmd.ecust.edu.cn/admetsar2/).
Story of creating this package (with comments, full content)
Part 1: https://youtu.be/L-L7P9YcRf8
Part 2: https://youtu.be/RRhEbgwFIlg
Installation
You can install the package via composer:
composer require nekhbet/admetsar-service
Usage (also see examples/simple.php)
$api = new admetSAR(); $id_job = $api ->setSMILESCode('Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c3c3c2c1c1c2c3c3c4c(O)cc(O)c3C(=O)c2c(O)cc1C') ->submitJob(); print_r($api->parseJobResults($id_job));
Output example:
...
Array
(
[status] => parsed
[data] => Array
(
[predictions] => Array
(
[0] => Array
(
[probability] => 0.9808
[property] => Human Intestinal Absorption
[value] => +
)
[1] => Array
(
[probability] => 0.5675
[property] => Caco-2
[value] => -
)
[2] => Array
(
[probability] => 0.7000
[property] => Blood Brain Barrier
[value] => -
)
...
)
[properties] => Array
(
[0] => Array
(
[property] => Molecular Weight
[value] => 504.45
)
[1] => Array
(
[property] => AlogP
[value] => 5.08
)
[2] => Array
(
[property] => H-Bond Acceptor
[value] => 8
)
[3] => Array
(
[property] => H-Bond Donor
[value] => 6
)
[4] => Array
(
[property] => Rotatable Bonds
[value] => 0
)
[5] => Array
(
[property] => Applicability Domain
[value] => Array
(
[class] => warning
[content] => Warning
)
)
)
[regressions] => Array
(
[0] => Array
(
[property] => Water solubility
[unit] => logS
[value] => -3.22
)
[1] => Array
(
[property] => Plasma protein binding
[unit] => 100%
[value] => 0.872
)
)
)
)
...