rdkit topic

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

kuelumbus

Collection of data sets of molecules for a validation of properties inference

GLambard

psi4+RDKit

Mishima-syk

The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using the databases SIDER and OFFSIDES.

ricardoamferreira

Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software

grillazz

An SQLite extension for chemoinformatics applications.

rvianello

greglandrum

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

kotori-y

rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

suneelbvs

Variational Autoencoder for Molecules

YunjaeChoi