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molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization

molmodel_legacy

moltaut

MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water

mychembl

Resources used to create the myChEMBL virtual machine

oddt

Open Drug Discovery Toolkit

openmm_orion

Cubes and Floes for using OpenMM in Orion

opentargets-py

Python client for the Open Targets REST API at targetvalidation.org

opentargets.github.io

Static Jekyll site for Open Targets Consortium

ops_linkeddataapi

A repository to host API configuration files, and code extensions

osra

Cloned from https://sourceforge.net/projects/osra/

pandas-datareader

parmed

Parameter/topology editor and molecular simulator

pipenv

Python Development Workflow for Humans.

pubchempy

Python wrapper for the PubChem PUG REST API.

pyflux

Open source time series library for Python

pyinstrument

Call stack profiler for Python. Inspired by Apple's Instruments.app

python-decorators

into to python decorators

python-epo-ops-client

Python Client for the European Patent Office's Open Patent Services API

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

rdkit

The official sources for the RDKit library

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

seq2seq-signal-prediction

Signal prediction with a Sequence-to-Sequence (seq2seq) Recurrent Neural Network (RNN) model in TensorFlow

smirnoff99frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

somdfreenrgbatch

Collection of scripts and protocols to setup, execute and analyse a batch of free energy calculations with somd-freenrg

surechembl-data-client

A collection of scripts for retrieving, storing, and querying SureChEMBL data.

targetpred

In Silico Prediction of Novel Therapeutic Targets Using Gene – Disease Association Data

textract

extract text from any document. no muss. no fuss.

torchani

Accurate Neural Network Potential on PyTorch

ugm_2014

Materials from the 2014 RDKit UGM

xianqiangsun.github.io