1072 Open source projects that are alternatives of or similar to py4chemoinformatics

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

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.

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

Web Interface for ChEMBL @ EMBL-EBI

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

Python for chemoinformatics

organic chemistry reaction prediction using NMT with Attention

A repository for recording the machine learning code

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

Ideas for chemical similarity searches in MongoDB.

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

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

Computational Analysis of Novel Drug Opportunities

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi

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

A library to interface molecules and machine learning.

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

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

chemical graph theory library for JavaScript

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

Molecule Validation and Standardization

A Javascript cheminformatics toolkit.

Official Python client for accessing ChEMBL API.

A curated list of Cheminformatics libraries and software.

A collection of notebooks of my Machine Learning class written in python 3

MolEnc: a molecular encoder using rdkit and OCaml.

The Biochemical Algorithms Library

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

Solution of the Titanic Kaggle competition

Computer vision sabbatical study materials

Notebook-integrated tools for molecular simulation and visualization

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

Molecular dynamics simulation software

Chemoinformatics toolkit with support for inorganic molecules

Graph-based molecule modeling toolkit for cheminformatics

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

🛠 All-in-one web-based IDE specialized for machine learning and data science.

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

The Chemistry Development Kit

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

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

📚 Various cheatsheets in PDF

Universal cheminformatics libraries, utilities and database search tools

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

Python wrapper for the PubChem PUG REST API.

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

Association Rule Mining from Spatial Data for Crime Analysis

PyAF is an Open Source Python library for Automatic Time Series Forecasting built on top of popular pydata modules.

Library for reading and writing chemistry files

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

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

Master the essential skills needed to recognize and solve complex real-world problems with Machine Learning and Deep Learning by leveraging the highly popular Python Machine Learning Eco-system.

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

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

A java Spring Boot Resume Parser using GATE library.

Cell and line magic for PGF/TikZ-to-SVG rendering in Jupyter notebooks

Automatic machine learning for tabular data. ⚡🔥⚡

GPX Viewer web app built with Jupyter, ipywidgets, ipyleaflet, bqplot and voila

A library for creating and curating reproducible pipelines for scientific and industrial machine learning