ecosystem-rdkit

molfeat - the hub for all your molecular featurizers

Consensus pharmacophore for Drug Design

a molecular descriptor calculator

Some useful RDKit functions

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

3D pharmacophore signatures and fingerprints

ChEMBL database structure pipelines

Molecule Validation and Standardization

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

Interface for AutoDock, molecule parameterization

Molecular Processing Made Easy.

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.

3D ligand-based pharmacophore modeling

The official sources for the RDKit library

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

Interaction Fingerprints for protein-ligand complexes and more

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