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rcsbsearch

Python interface for the RCSB search API.

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

rdatkit

RNA Data (RDAT) read/write scripts

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

rdeditor

Simple RDKit molecule editor GUI using PySide

rdimtools

Dimension Reduction and Estimation Methods

rdist

An R package to calculate pairwise distances

rdk_confgen

rdkit-cats2d

Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.

rdkit-pypi

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit

rdkit-scripts

rdkit scripts making life easier

rdkit_nn_analysis_ecfp_gobbi_fps

Parallel K-NN intra- inter- similarity analysis for EFCP/GOBBI compound fingerprints

rdkit_pains

pains filter using rdktit

rdkit_summary

rdkit总结与实践

rdkit_tutorials

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

rdkitjs_onnx_multitask

rdkittutorial

Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling

rdock

mirror of https://sourceforge.net/projects/rdock/

rdpwrap

RDP Wrapper Library

rdtool

Optimized version of the Reaction Decoder Tool (RDTool)

re-balanced-vae

Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.

re2

R interface to Google re2 (C++) regular expression engine

react2drug

Hackmed 2021 Entry: Finding possible synthesis pathway routes for drugs in a shortage due to COVID 19

reaction-gcnn

Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions

reaction-translation

organic chemistry reaction prediction using NMT

reaction_condition_recommendation

Code for training machine learning model for reaction condition prediction

reaction_condition_vae

Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions

reactiondatabase

A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

reactiondecoder

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

reactionprediction