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Showing 4 open source projects for "molecule"

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1

Chemprop

Message Passing Neural Networks for Molecule Property Prediction

Chemprop is a repository containing message-passing neural networks for molecular property prediction.

Downloads: 0 This Week

Last Update: 2026-07-16
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2

BioNeMo

BioNeMo Framework: For building and adapting AI models

BioNeMo is an AI-powered framework developed by NVIDIA for protein and molecular generation using deep learning models. It provides researchers and developers with tools to design, analyze, and optimize biological molecules, aiding in drug discovery and synthetic biology applications.

Downloads: 0 This Week

Last Update: 2026-06-24
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3

RetroScheme- Get Your Retrosynthesis

- RetroScheme is used for molecule sketching and retrosynthesis

RetroScheme was specifically designed to help Chemists in knowing potential starting material through retrosynthetic analysis. The App is basically a GUI wrapper for the library Aizynthfinder from Astrazeneca.. - The App is coupled with molecular sketching tool to sketch your compound - This was made to be easy for the user and can be used endlessly to assist in potential new drug synthesis

Downloads: 5 This Week

Last Update: 2025-08-05
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4

CRP - Chemical Reaction Prediction

Predicting Organic Reactions using Neural Networks.

The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces).

Downloads: 0 This Week

Last Update: 2018-11-07
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