188 Open source projects that are alternatives of or similar to GLaDOS

Python for chemoinformatics

organic chemistry reaction prediction using NMT with Attention

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

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

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

A library to interface molecules and machine learning.

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

Ideas for chemical similarity searches in MongoDB.

Graph-based molecule modeling toolkit for cheminformatics

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Molecular dynamics simulation software

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

A Chemical Knowledge Graph of What is Common in the World.

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

An integrated negative design python library for desirable HTS/VS database design

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

Molecule Validation and Standardization

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

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

chemical graph theory library for JavaScript

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

The Chemistry Development Kit

A curated list of Cheminformatics libraries and software.

Universal cheminformatics libraries, utilities and database search tools

A Javascript cheminformatics toolkit.

Library for reading and writing chemistry files

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

A curated list of resources for machine learning for small-molecule drug discovery

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

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

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

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

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

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

Python wrapper for the PubChem PUG REST API.

Chemoinformatics toolkit with support for inorganic molecules

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

Official Python client for accessing ChEMBL API.

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

Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity

A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.

🔬📚 Galaxy Tool wrappers

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

extract and tweak data from electrochemical tests of cells

Periodum: An Interactive, Open-Source Periodic Table!

Fermi quantum chemistry program

Proton Exchange Membrane (PEM) Fuel Cell Dataset

active learning for accelerated high-throughput virtual screening

XDrawChem is a two-dimensional molecule drawing program.

The Biochemical Algorithms Library

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Pytorch differentiable molecular dynamics

Initial data release for drug-target interactions of the cancer targetome.

This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.

IUPAC SMILES+ Specification

A mobile chemistry calculator with Flutter.

GUI for OPEM library

APBS & PDB2PQR - software for biomolecular electrostatics and solvation