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molds-branch

moleculartransformer

molecule-attention-transformer

Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules

molecule-autoencoder

A project to enable optimization of molecules by transforming them to and from a continuous representation.

molecule_bond_prediction

Predict scalar coupling in molecules

molecule_generator

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)

moleculetransformer

The BERT-based embedding model for SMILES molecule representation

molencoder

Molecular AutoEncoder in PyTorch

molml

moniel

Interactive Notation for Computational Graphs

mopac

Molecular Orbital PACkage

multi-rl-crowd-sim

Multi-Agent Reinforcement Learning of Crowd Simulation in GPU (PyTorch)

n3net

Neural Nearest Neighbors Networks (NIPS*2018)

n_gram_graph

naturalproductsonline

Website code for COCONUT

nauty

unofficial repository of nauty and traces, see the official site for the latest

neural_reaction_fingerprint

nmp_qc

Neural Message Passing for Computer Vision

nmt.matlab

Code to train state-of-the-art Neural Machine Translation systems.

nnls_cpu

obabeljs

openbabel javavacript

ochem_predict_nn

olfaction-prediction

Collaborative Phase of DREAM Olfaction Prediction Challenge

openblas

OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.

openmolcas

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

organic

Code repo for optimizing distributions of molecules.

parametric_tsne

Python / Tensorflow / Keras implementation of Parametric tSNE algorithm

phc-gnn

Implementation of the Paper: "Parameterized Hypercomplex Graph Neural Networks for Graph Classification" by Tuan Le, Marco Bertolini, Frank Noé and Djork-Arné Clevert

pidginv3

Protein target prediction using random forests and reliability-density neighbourhood analysis

piecewise-regression

piecewise-regression (aka segmented regression) in python. For fitting straight line models to data with one or more breakpoints where the gradient changes.