ecosystem-rdkit

Molecular Processing Made Easy.

3D pharmacophore signatures and fingerprints

a molecular descriptor calculator

Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

A package to identify matched molecular pairs and use them to predict property changes.

Consensus pharmacophore for Drug Design

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Some useful RDKit functions

ChEMBL database structure pipelines

molfeat - the hub for all your molecular featurizers

Interface for AutoDock, molecule parameterization

Molecule Validation and Standardization

3D ligand-based pharmacophore modeling

The official sources for the RDKit library

Generate Simple Pharmacophore Models with RDKit

Plausibility checks for generated molecule poses.

Interaction Fingerprints for protein-ligand complexes and more

Open-source tool to generate 3D-ready small molecules for virtual screening

Descriptor computation(chemistry) and (optional) storage for machine learning