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qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

qmff

qmmm-hydration

QM/MM hydration free energy playground

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

quanformer

quanformer: quantum mechanical analysis of molecular conformers

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

rdk_confgen

rdkit-scripts

A collection of cheminformatics scripts that use rdkit

reaction_prediction_seq2seq

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

release

Deep Reinforcement Learning for de-novo Drug Design

resppol

respyte

Implementation of open-source version of RESP method

retrochem

A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.

retrosynthesis_planner

Retrosynthesis planner

riboswitch_design

rldock

rmg-py

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

rmg-website

A Django-powered website for Reaction Mechanism Generator (RMG)

rna-tools

🔧rna-tools: a toolbox to analyze sequences, structures and simulations of RNA (and more) docs @ http://rna-tools.rtfd.io

rnartist

RNArtist allows you to design and paint your RNA 2D structures interactively. Coupled with the 3D viewer UCSF Chimera, use your 2D as a map to explore RNA 3D architectures.

rnasketch

Python wrapper to design RNA molecules using RNAblueprint, RNARedPrint and for energy evaluations ViennaRNA, Hotknots, pKiss and Nupack.

robots

Laboratory automation toolkits

rpmdrate

Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations

rumm

Recurrent Units-based Molecular Modeling

sample-namespace-packages

Tests against namespace packages

sams

Self-adjusted mixture sampling experiments

scfv-model

Affinity maturation of antibody variable fragments