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The Top 23 Python Rdkit Open Source Projects

Open source projects categorized as Python Rdkit
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43most recent commit 3 months ago
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82most recent commit 3 months agopypi datamol} Downloads
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20most recent commit 6 months agopypi prolif} Downloads
Oddt ⭐ 241
Open Drug Discovery Toolkit
total releases 26most recent commit 2 years ago
Molplotly ⭐ 200
add-on to plotly which show molecule images on mouseover!
total releases 14most recent commit a year ago
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19most recent commit 4 months agopypi mols2grid} Downloads
Py4chemoinformatics ⭐ 147
Python for chemoinformatics
most recent commit 3 years ago
Rdkit Pypi ⭐ 112
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
dependent packages 244total releases 14most recent commit 4 months agopypi rdkit} Downloads
Posebusters ⭐ 99
Plausibility checks for generated molecule poses.
total releases 14most recent commit 5 months ago
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3most recent commit 4 months ago
Fastapi Redis ⭐ 59
Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software
most recent commit a year ago
Molvs ⭐ 55
Molecule Validation and Standardization
total releases 10most recent commit 4 years ago
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Psikit ⭐ 37
psi4+RDKit
total releases 6most recent commit 3 years ago
Chembience ⭐ 33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
most recent commit 2 years ago
Scopy ⭐ 32
An integrated negative design python library for desirable HTS/VS database design
total releases 8most recent commit a year ago
Paccmann_datasets ⭐ 24
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
total releases 4most recent commit 5 months ago
Graphchem ⭐ 24
Graph-based machine learning for chemical property prediction
most recent commit 9 months ago
Polygnn ⭐ 22
polyGNN is a Python library to automate ML model training for polymer informatics.
most recent commit 4 months ago
Smi2sdf3d ⭐ 15
3D diverse conformers generation using rdkit
most recent commit 2 years ago
Emolfrag ⭐ 15
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
most recent commit 4 years ago
Pygromostools ⭐ 15
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
most recent commit 10 months ago
Pidginv3 ⭐ 15
Protein target prediction using random forests and reliability-density neighbourhood analysis
most recent commit 4 years ago
The 5 Most Depended On Python Rdkit Open Source Projects
Rdkit Pypi ⭐ 112
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
dependent packages 244total releases 14latest release November 25, 2023most recent commit 4 months agopypi rdkit} Downloads
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43latest release October 25, 2022most recent commit 3 months ago
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19latest release December 21, 2023most recent commit 4 months agopypi mols2grid} Downloads
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20latest release October 11, 2023most recent commit 6 months agopypi prolif} Downloads
The 10 Latest Releases In Python Rdkit Open Source Projects
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19latest release December 21, 2023most recent commit 4 months agopypi mols2grid} Downloads
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Posebusters ⭐ 99
Plausibility checks for generated molecule poses.
total releases 14latest release December 08, 2023most recent commit 5 months ago
Rdkit Pypi ⭐ 112
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
dependent packages 244total releases 14latest release November 25, 2023most recent commit 4 months agopypi rdkit} Downloads
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20latest release October 11, 2023most recent commit 6 months agopypi prolif} Downloads
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3latest release July 21, 2023most recent commit 4 months ago
Molplotly ⭐ 200
add-on to plotly which show molecule images on mouseover!
total releases 14latest release November 24, 2022most recent commit a year ago
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43latest release October 25, 2022most recent commit 3 months ago
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