Rdkit Python Packages

rdkit

The official sources for the RDKit library

pdbeccdutils

A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit

rdkit-pypi

The official sources for the RDKit library

datamol

Molecular Processing Made Easy.

posebusters

Plausibility checks for generated molecule poses.

prolif

Interaction Fingerprints for protein-ligand complexes and more

molify

Create atomistic structures with ASE, rdkit and packmol

mols2grid

Interactive molecule viewer for 2D structures

molvs

Molecule Validation and Standardization

mlconfgen

A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN

rdkit-mux

An unofficial renamed fork of RDKit library for multiple RDKit versions in single environment.

fgutils

Utility library to query functional group properties in molecules.

pytoda

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

oddt

Open Drug Discovery Toolkit

plotlymol

Interactive 3D molecular visualization in Python — ball-and-stick, VDW, orbital rendering, and a Dash GUI. Built on Plotly and RDKit.

moldrug

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

molplotly

add-on to plotly which show molecule images on mouseover!

radonpy-pypi

RadonPy is a Python library to automate physical property calculations for polymer informatics.

rdfreader

Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents).

peplink

Peptide <-> SMILES utilities for monomer peptides with non-canonical residues, terminal modifications, and selected cyclizations.

graphchem

Graph-based machine learning for chemical property prediction

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

openmix

Open-source framework for computational formulation science from ingredient validation to autonomous mixture optimization. The missing infrastructure layer between single-molecule tools (RDKit) and real-world formulation.

scopy

An integrated negative design python library for desirable HTS/VS database design