Molecular graph neural networks for predicting chemical properties, with a focus on fuels
☆34Jul 23, 2026Updated 3 months ago
Alternatives and similar repositories for graphchem
Users that are interested in graphchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆12Apr 11, 2021Updated 5 years ago
- ☆51May 25, 2024Updated 2 years ago
- ☆50Sep 12, 2017Updated 9 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 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.
- Interpreting graph convolutional filters of target prediction network☆47Mar 8, 2019Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- Analyzing thin-layer chromatography (TLC) chromatograms☆18May 6, 2024Updated 2 years ago
- SMILES Toolkit☆27Sep 2, 2026Updated last month
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 7 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated 2 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python API for PaDEL-Descriptor molecular descriptor and fingerprint calculation☆234Jul 25, 2026Updated 3 months ago
- Tools for working with data from molecular dynamics simulations. Trajectory analysis, computational spectroscopy, density plots, distribu…☆11Dec 14, 2010Updated 15 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆24Oct 20, 2026Updated last week
- ☆50Jan 6, 2020Updated 6 years ago
- ☆102Apr 28, 2020Updated 6 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Apr 25, 2021Updated 5 years ago
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆32Apr 28, 2026Updated 6 months ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Tokenizer for chemnical SMILES and SELFIES for use in transformers models.☆28Aug 22, 2025Updated last year
- Clean chemical data quickly☆14Jun 24, 2023Updated 3 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆48Jun 1, 2020Updated 6 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 6 years ago
- Groovy Cheminformatics with the Chemistry Development Kit☆48Dec 8, 2025Updated 10 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- Chemical Information from the Web☆186Oct 15, 2026Updated 2 weeks ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity…☆11Mar 12, 2025Updated last year
- Introductory Python notes from the Chemical Engineering Department at the University of Utah☆12Jan 9, 2020Updated 6 years ago
- A graph-based deep learning framework for life science☆122Aug 3, 2023Updated 3 years ago
- ☆14Oct 16, 2022Updated 4 years ago
- nlmixr2 estimation routines☆15Updated this week
- Open source library to work with molecular systems☆15Updated this week
- ☆13Oct 6, 2024Updated 2 years ago