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Example code of ankane/rdkit

Informations about the package rdkit

RDKit PHP

Cheminformatics for PHP, powered by RDKit

Build Status

Installation

Run:

Add scripts to composer.json to download the shared library:

And run:

Getting Started

Create a molecule

Get the number of atoms

Get substructure matches

Get fragments

Generate an SVG

Fingerprints

A number of fingerprints are supported.

RDKit

Morgan

Pattern

Atom pair

Topological torsion

MACCS

You can use a library like pgvector-php to find similar molecules. See an example.

Updates

Add or remove hydrogen atoms

Standardize

Conversion

SMILES

SMARTS

CXSMILES

CXSMARTS

JSON

Reactions

Create a reaction

Generate an SVG

History

View the changelog

Contributing

Everyone is encouraged to help improve this project. Here are a few ways you can help:

To get started with development:

All versions of rdkit with dependencies

PHP Build Version
Package Version
Requires php Version >= 8.1
ext-ffi Version >= 8.1
Composer command for our command line client (download client) This client runs in each environment. You don't need a specific PHP version etc. The first 20 API calls are free. Standard composer command

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