296 Open source projects that are alternatives of or similar to Version3

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

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A Javascript cheminformatics toolkit.

Graph-based molecule modeling toolkit for cheminformatics

Web Interface for ChEMBL @ EMBL-EBI

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

The Chemistry Development Kit

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Python package for graph neural networks in chemistry and biology

organic chemistry reaction prediction using NMT with Attention

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Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

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

Library for reading and writing chemistry files

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

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

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

A curated list of Cheminformatics libraries and software.

A library to interface molecules and machine learning.

chemical graph theory library for JavaScript

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

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Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Official Python client for accessing ChEMBL API.

Ideas for chemical similarity searches in MongoDB.

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

Molecular dynamics simulation software

🧪📈 🐍. 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.

Python wrapper for the PubChem PUG REST API.

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

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

Python for chemoinformatics

Molecule Validation and Standardization

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

Universal cheminformatics libraries, utilities and database search tools

Deep learning for molecules and materials book

active learning for accelerated high-throughput virtual screening

A library for using chemistry in your applications

A development environment for Java, Python, Node.js and Go built using Vagrant

Molecule LibVirt Provider

StructureBlockLib is a bukkit implementation for handling structures on spigot server.

Create, Simulate, Visualize, and Analyze Realistic 3D Cell Models

XDrawChem is a two-dimensional molecule drawing program.

A library for creating fast and reactive Custom Elements

⏰ This Add-In is used to produce a timesheet file with functionality to import your Google Timeline. The standard timesheet has options for start and end dates, day of week and default start, end and break times. The Google timeline options are start and end dates, UTC selection, daylight savings time parameters and title filter for timeline ent…

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Install and configure fail2ban on your system.

A Kirby field for complex field structures.

Compare documents using MS Word from the command line.

Learn the basics of chemistry doing the tests and using the periodic table

A suite of tools to explore protein structures with Protein Blocks 🐍

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

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Chemical Structure Builder with Swift & iOS ⚛️🧪

To make of you a Ninja Developer in Dynamics 365 For Finance and Operations

IUPAC SMILES+ Specification

Shows how to keep front end and back end separated

Quick Search Tool (AddIn) for Microsoft SQL Management Studio