IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation
☆11Jul 3, 2025Updated last year
Alternatives and similar repositories for iupacGPT
Users that are interested in iupacGPT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- Clean chemical data quickly☆14Jun 24, 2023Updated 3 years ago
- Transformer-based molecular generative model for antiviral drug design☆17Nov 20, 2024Updated last year
- Julia interface to Thermo (github.com/CalebBell/thermo), a Python library for thermodynamics☆16Jun 10, 2026Updated 4 months ago
- Course project for CS410. Drug Molecular Toxicity Prediction with GCN + Cloud ML Infra.☆10Apr 6, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆11Feb 7, 2017Updated 9 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- ☆11Mar 27, 2026Updated 6 months ago
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 7 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆24Updated this week
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆11Jun 16, 2026Updated 4 months ago
- Collection of machine learning models for predicting toxicity of molecules☆12May 6, 2020Updated 6 years ago
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆26Jan 21, 2026Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A VMD script to calculate side-chain and backbone dihedrals (torsion angles)☆14Jun 4, 2016Updated 10 years ago
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated last year
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆15Nov 12, 2024Updated last year
- repository for Group-contribution based Graph neural Networks☆19Mar 27, 2026Updated 6 months ago
- faster docking☆21Apr 7, 2021Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆16Mar 27, 2019Updated 7 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆38Aug 4, 2023Updated 3 years ago
- Computational Chemistry☆28Jul 11, 2025Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- OpenSMILES parser in Julia☆26Oct 29, 2022Updated 3 years ago
- ☆12Jul 7, 2022Updated 4 years ago
- A module for some additional try catch semantics in Julia☆15Apr 19, 2022Updated 4 years ago
- Computational Tools for Heat Exchanger Network Synthesis☆10Feb 24, 2026Updated 7 months ago
- Interface for approximate and exact equality☆12Apr 26, 2026Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆36Sep 30, 2026Updated 2 weeks ago
- Versioned dictionaries following the mutable-until-shared (Mutts) discipline☆10Jul 29, 2020Updated 6 years ago
- Install and use Julia packages with a single command on systems that may or may not already have Julia.☆13May 2, 2025Updated last year
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆25Jun 5, 2024Updated 2 years ago
- Template for Python-based data science projects in the Alexandra Institute.☆12Jul 25, 2026Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Julia ❤️ Excel☆11Jun 1, 2021Updated 5 years ago