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mol_dqn_admet

ADMET Optimization

monorepo

The mitosheet package, trymito.io, and other public Mito code.

moo-denovo

Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization

most

most-similar ligand based approach to target prediction

mtl_dnn_ames

Official repository for "Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction", authored by María Jimena Martínez and coworkers.

mtnngc_admet

Code for training and inference for multitask graph convolutional networks

multi-page-app

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

nasqar

neodti

NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

neuraltalk2

Efficient Image Captioning code in Torch, runs on GPU

new_drug_adv_tf

인공지능 활용 신약개발 전문 교육 과정 실습자료

new_drug_advanced

인공지능 활용 신약개발 전문 교육 과정 강의자료

ngs_workshop_advanced_bioinformatics

nmr-displayer

Display and process nmr spectra in the browser

nn-solubility-predictor

A neural network model that predicts the solubility of a given molecule in room temperature water.

nonconformist

Python implementation of the conformal prediction framework.

nplsweb

NaPLeS - Natural Product Likeness Scorer Web Application

nvidia-docker

Build and run Docker containers leveraging NVIDIA GPUs

of_conformal

OpenFaaS function re-implementing https://doi.org/10.1186/s13321-018-0325-4 with LightGBM

olorenchemengine

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

onionnet

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction

opencadd

A Python library for structural cheminformatics

openchemlib-js

JavaScript port of OpenChemLib

opendmpk

Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.

openff-forcefields

Force fields produced by the Open Force Field Initiative

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-cookbook

Proof-of-concept for the OpenMM Cookbook