ecosystem-rdkit

Interface for AutoDock, molecule parameterization

Molecule Validation and Standardization

Some useful RDKit functions

molfeat - the hub for all your molecular featurizers

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

ChEMBL database structure pipelines

Consensus pharmacophore for Drug Design

3D pharmacophore signatures and fingerprints

Molecular Processing Made Easy.

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

a molecular descriptor calculator

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

Generate Simple Pharmacophore Models with RDKit

Plausibility checks for generated molecule poses.

The official sources for the RDKit library

3D ligand-based pharmacophore modeling

Interaction Fingerprints for protein-ligand complexes and more

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

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