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molgan

Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs

molget

Generates molecular coordinates from chemical name using Babel and Cactus

molpy

Molcas wavefunction assistent

molstat

Molecular Statistics

mol_gen

Molecule generation and optimization

mongochemserver

Server code for MongoChem chemical data

mordred

a molecular descriptor calculator

mosaic

A modular single-molecule analysis interface

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

msmbuilder

:building_construction: Statistical models for biomolecular dynamics :building_construction:

mud-pd

A tool for characterizing the network behavior of IoT Devices. The primary intended use is to assist in the generation of allowlist files formatted according to the Manufacturer Usage Description specification.

multiwfn-mirror

Multiwfn: A Multifunctional Wavefuntion Analyzer

nano-drugbank

Cheminformatic analysis of small molecule type drugs in DrugBank for their ability to form nanoparticles with indocyanine dyes.

nanoparticles

Scripts to set-up and run simulations composed of mixtures of insoluble molecules and dye.

nemo

NEMO is a laboratory logistics web application. Use it to schedule reservations, control tool access, track maintenance issues, and more.

nevergrad

A Python toolbox for performing gradient-free optimization

nfp

Keras layers for end-to-end learning on molecular structure.

ngmc

Network-guided matrix completion

nistpluggablemodules

Hardware and software abstracted, IVI compliant, instrumentation and test modules written (mostly) in LabVIEW(tm)

nmr-ts

Molecule identifier from NMR spectrum using de novo molecule generator

nwchem

NWChem: Open Source High-Performance Computational Chemistry

ob-fragment-generation

ohmnet

OhmNet: Representation learning in multi-layer graphs

olivia

💁‍♀️Your new best friend powered by an artificial neural network

ommprotocol

A command line application to launch molecular dynamics simulations with OpenMM

oof3d

Object Oriented for Finite Elements 3D version code.

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

openchemicalgraphlibrary

Open Chemical Graph Library

openfermion

The electronic structure package for quantum computers.