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

chematic

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

datamol

Molecular Processing Made Easy.

rdkit-pypi

The official sources for the RDKit library

prolif

Interaction Fingerprints for protein-ligand complexes and more

posebusters

Plausibility checks for generated molecule poses.

molify

Create atomistic structures with ASE, rdkit and packmol

molvs

Molecule Validation and Standardization

mols2grid

Interactive molecule viewer for 2D structures

chemdraw-mcp

Draw chemistry from chat: names or SMILES → publication-ready 2D structures, reaction schemes and curved-arrow mechanisms. PNG/SVG rendered offline with RDKit. MCP server for Claude Desktop (unofficial; CDXML export optional).

oddt

Open Drug Discovery Toolkit

orthonym

Deterministic structure-to-IUPAC-name generator. Names are checked by an OPSIN round trip, the engine declines rather than guess, and --provenance says how each name was checked.

molplotly

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

scaffoldgraph

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

fgutils

Utility library to query functional group properties in molecules.

dsh-mol

本地优先的化学工作台：给 DeepSeek Harness（及任意 MCP 客户端）的化学基础工具 —— SMILES 校验(人话诊断/三级结果)、画分子、性质计算、格式互转、标准化、批量清洗。纯 RDKit，零网络。| Local-first chemistry workbench for AI agents over MCP.

radonpy-pypi

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

moldrug

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

mlconfgen

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

scopy

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

chemdraw

Draw molecules with plotly!

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