tzyii

Python

All Algorithms implemented in Python

Python-100-Days

Python - 100天从新手到大师

pybind11

Seamless operability between C++11 and Python

rdkit

The official sources for the RDKit library

ogb

Benchmark datasets, data loaders, and evaluators for graph machine learning

openmm

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

pyscf

Python module for quantum chemistry

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

xtb

Semiempirical Extended Tight-Binding Program Package

aizynthfinder

A tool for retrosynthetic planning

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

smiles-transformer

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

cheminformatics

Facilitates searching, screening, and organizing large chemical databases

MolScribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

tinker

Tinker: Software Tools for Molecular Design

py4chemoinformatics

Python for chemoinformatics

Gaussium

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

RetroXpert

xtb_docs

molgw

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

SolTranNet

Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility

xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

helpme

helPME: an efficient library for particle mesh Ewald

libefp

Parallel implementation of the Effective Fragment Potential Method

fromage

Framework for Molecular Aggregate Excitation

xtb4stda

sTDA-xTB Hamiltonian for ground state

ctp

charge transport module