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.

prolif

Interaction Fingerprints for protein-ligand complexes and more

posebusters

Plausibility checks for generated molecule poses.

chematic

A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.

molify

Create atomistic structures with ASE, rdkit and packmol

mols2grid

Interactive molecule viewer for 2D structures

molvs

Molecule Validation and Standardization

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/

mlconfgen

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

molgen

Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and MOSES-style metrics.

radonpy-pypi

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

oddt

Open Drug Discovery Toolkit

chemistryai

IUPAC nomenclature and Compound Acidity/Stability comparison using Chemical logic like inductive effect.

molplotly

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

moldrug

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

chemdraw-mcp

MCP server for Claude: molecule names or SMILES → publication-style 2D structure drawings (PNG/SVG, offline via RDKit), reaction schemes, curved-arrow mechanisms and schematic spectra. Optional ChemDraw CDXML export — unofficial, not affiliated with Revvity.

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).

rdkit-mux

The official sources for the RDKit library

scopy

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

graphchem

Graph-based machine learning for chemical property prediction