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moflow

MoFlow: an invertible flow model for generating molecular graphs

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

molbert

molecular-graph-descriptors

Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Local Minimum Energy Structures of Neutral Water Clusters.

molecular-vae

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

moleculeprop

molevol

Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"

molpal

active learning for accelerated high-throughput virtual screening

molrep

MolRep: A Deep Representation Learning Library for Molecular Property Prediction

mureq

Single-file alternative to python-requests

neuraldecipher

Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert

nmr-ts

Molecule identifier from NMR spectrum using de novo molecule generator

nmrfit

Quantitative NMR analysis through least-squares fit of spectroscopy data

profil3r

OSINT tool that allows you to find a person's accounts and emails + breached emails 🕵️

psikit

psi4+RDKit

pyscf

Python module for quantum chemistry

python-trading-bot-with-thinkorswim

This program is an automated trading bot that uses TDAmeritrades Thinkorswim trading platform's scanners and alerts system.

qiskit-nature

Quantum Nature

quantumdeepfield_molecule

Quantum deep field for molecule

reactivity_predictions_substitution

Platforms to predict reactivity for substitution reactions.

rmg-py

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

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

strv-ml-mask2face

Virtually remove a face mask to see what a person looks like underneath

thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

thermosteam

BioSTEAM's Premier Thermodynamic Engine

thetagang

ThetaGang is an IBKR bot for collecting money

torchdiffeq

Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.

yahoo-earnings-calendar

Scrapes Yahoo! Finance earnings calendar to get data for a specific date or a date range.

yq

yq is a portable command-line YAML, JSON, XML, CSV and properties processor