319 Open source projects that are alternatives of or similar to MolDQN-pytorch

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

NequIP is a code for building E(3)-equivariant interatomic potentials

Tools, utility, parsers useful in daily material science work

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

Web Interface for ChEMBL @ EMBL-EBI

Python for chemoinformatics

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

Deep learning for molecules and materials book

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Graph-based molecule modeling toolkit for cheminformatics

Web-based 3D molecule editor and visualizer with molecular mechanics calculators.

General purpose tools for high-throughput catalysis

Predict materials properties using only the composition information!

An interactive structure/property explorer for materials and molecules

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

Python package to aid materials design

Materials informatics framework for ab initio data repositories

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

Olympus: a benchmarking framework for noisy optimization and experiment planning

A Javascript cheminformatics toolkit.

ANI-1 neural net potential with python interface (ASE)

A PyTorch Implementation of Convolutional Conditional Neural Process.

An application based on Python and designed as a solution for geology related daily work.

Universal cheminformatics libraries, utilities and database search tools

atomate2 is a library of computational materials science workflows

🔥 OpenPose api wrapper in PyTorch.

Provision SNMP metrics exporter for prometheus monitoring

⚛⚗ A desktop App which displays the periodic table

Curated list of known efforts in materials informatics

Notebook-integrated tools for molecular simulation and visualization

Probabilistic Inference for NOvel Therapeutics

odr.chalmers.se/handle/20.500.12380/256629?locale=en

A curated list of Cheminformatics libraries and software.

DWSIM - Open Source Chemical Process Simulator (5.x series)

Periodic elements data

⚗ A package useful for chemistry written in Python

APBS - software for biomolecular electrostatics and solvation

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

Code for CheXpert Challenge 2019 Top 1 && Top 2 solution

NWChem: Open Source High-Performance Computational Chemistry

Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Library for reading and writing chemistry files

Tensorflow + Molecules = TensorMol

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

Quantum chemistry program executor and IO standardizer (QCSchema).

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

Chemical Structure Builder with Swift & iOS ⚛️🧪

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

Molecule Validation and Standardization

Orthogonal polynomials in all shapes and sizes.

Ribbon diagrams of proteins in #golang.

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Monte Carlo and Molecular Dynamics Simulation Package

Neuro-Symbolic Visual Question Answering on Sort-of-CLEVR using PyTorch

The chemistry library you were waiting for

Brainfarts are caused by the rupturing of the cerebral sphincter.