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

prolif

Interaction Fingerprints for protein-ligand complexes and more

datamol

Molecular Processing Made Easy.

posebusters

Plausibility checks for generated molecule poses.

molify

Create atomistic structures with ASE, rdkit and packmol

mols2grid

Interactive molecule viewer for 2D structures

molvs

Molecule Validation and Standardization

fgutils

Library to get functional groups from molecular graphs.

rdkit-mux

The official sources for the RDKit library

pytoda

pytoda: PaccMann PyTorch Dataset Classes.

mlconfgen

Spatially-aware molecule generation via Equivariant Diffusion and GCN

oddt

Open Drug Discovery Toolkit

radonpy-pypi

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

molplotly

molplotly is an add-on to plotly built on RDKit which allows 2D images of molecules to be shown in scatterplots when hovering over the datapoints.

moldrug

moldrug is a python package for drug-oriented optimization on the chemical space.

scaffoldgraph

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

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).

scopy

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

moleculapy

A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

chem-ant

Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.

graphchem

Graph-based machine learning for chemical property prediction

bokehmol

Tools for plotting molecules in Bokeh