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rdkit

The official sources for the RDKit library

rdkit-cats2d

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

reactiondecoder

Reaction Decoder Tool (RDT)

reflex3d

3D flexible alignment of molecules.

regiosqm

See http://dx.doi.org/10.1039/C7SC04156J for more details

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

reinvent-1

Updated code for molecule generator REINVENT

release

Deep Reinforcement Learning for de-novo Drug Design

retrotemp

Retrosynthesis by template prediction (a la Segler and Waller)

rfscorevs_binary

RF-Score-VS binary

rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

rxno

Name Reaction Ontology

sampl7

Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges

show_contacts

PyMOL Plugin for displaying polar contacts

sklearn-porter

Transpile trained scikit-learn models to C, Java, JavaScript and others.

smi2sdf3d

3D diverse conformers generation using rdkit

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

solubility

stk

A Python 3 library for building, manipulating, optimizing and designing molecules.

stk-vis

A cross-platform application for visualization of molecular databases.

superatoms

Public repository of chemistry aliases (aka "superatom") and SMILES expansions

teaching_tmp

teaching tmp

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

toxflow

R code for toxFlow application

ugm_2017

2017 RDKit UGM

vinaxb

AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

voila

From Jupyter notebooks to standalone web applications and dashboards

xcurator

Semi-Structured Data to Linked Data

zeobuilder

Zeobuilder is an extensible GUI-toolkit for molecular model construction.