PHP code example of ankane / rdkit

1. Go to this page and download the library: Download ankane/rdkit library. Choose the download type require.

2. Extract the ZIP file and open the index.php.

3. Add this code to the index.php.

    
        
<?php
require_once('vendor/autoload.php');

/* Start to develop here. Best regards https://php-download.com/ */

ankane / rdkit example snippets


use RDKit\Molecule;

$mol = Molecule::fromSmiles('c1ccccc1O');


$mol->numAtoms();


$mol->match(Molecule::fromSmarts('ccO'));


$mol->fragments();


$mol->toSvg();


$mol->rdkitFingerprint();


$mol->morganFingerprint();


$mol->patternFingerprint();


$mol->atomPairFingerprint();


$mol->topologicalTorsionFingerprint();


$mol->maccsFingerprint();


$mol->addHs();
$mol->removeHs();


$mol->cleanup();
$mol->normalize();
$mol->neutralize();
$mol->reionize();
$mol->canonicalTautomer();
$mol->chargeParent();
$mol->fragmentParent();


$mol->toSmiles();


$mol->toSmarts();


$mol->toCXSmiles();


$mol->toCXSmarts();


$mol->toJson();


use RDKit\Reaction;

$rxn = Reaction::fromSmarts('[CH3:1][OH:2]>>[CH2:1]=[OH0:2]');


$rxn->toSvg();

sh
git clone https://github.com/ankane/rdkit-php.git
cd rdkit-php
composer install
composer test